3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile

C15H12ClFN2 — CID 63087034

IUPAC3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cccc(F)c1)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12ClFN2/c1-19(10-12-3-2-4-13(17)7-12)15-6-5-11(9-18)8-14(15)16/h2-8H,10H2,1H3
InChIKeySUSIOOVPVPCMBO-UHFFFAOYSA-N
MW274.73 g/mol
LogP3.99
Rot. Bonds3

About 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile

3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile (PubChem CID 63087034) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile
PubChem CID63087034
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cccc(F)c1)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12ClFN2/c1-19(10-12-3-2-4-13(17)7-12)15-6-5-11(9-18)8-14(15)16/h2-8H,10H2,1H3
InChIKeySUSIOOVPVPCMBO-UHFFFAOYSA-N
XLogP3.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile (CID 63087034) is 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile is CN(Cc1cccc(F)c1)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile?
The InChIKey is SUSIOOVPVPCMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-19(10-12-3-2-4-13(17)7-12)15-6-5-11(9-18)8-14(15)16/h2-8H,10H2,1H3.
What are the key properties of 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile?
3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile has a molecular weight of 274.73 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluorophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 63087034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).