1-(Chloromethyl)-3-fluorobenzene

1-(Chloromethyl)-3-fluorobenzene

Cat. No.: PI456428

Product Details Other Identifiers Computed Properties
CAS 456-42-8
Purity 95%
Molecular Formula C7H6ClF
Linear Formula C6H4(F)CH2Cl
Molecular Weight 144.57
Molar Refractivity 36.16
Pubchem ID 9974
InChI Key XBDXMDVEZLOGMC-UHFFFAOYSA-N
MDL Number MFCD00000904
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 1.0
Rotatable Bond Count 1
Topological Polar Surface Area 0.0 Ų
Heavy Atom Count 9
Aromatic Heavy Atoms Number 6
Fraction Csp3 0.14
Log Po/w (iLOGP) 2.01
Log Po/w (XLOGP3) 2.77
Log Po/w (WLOGP) 2.83
Log Po/w (MLOGP) 3.37
Log Po/w (SILICOS-IT) 3.23
Consensus Log Po/w 2.84
GI Absorption Low
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor Yes
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -5.22 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 2.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 1.0 alert
Leadlikeness 1.0
Synthetic Accessibility 1.26

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