3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile

C15H12ClFN2 — CID 102663936

IUPAC3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
SMILESCc1cc(F)ccc1NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12ClFN2/c1-10-6-13(17)4-5-15(10)19-9-12-3-2-11(8-18)7-14(12)16/h2-7,19H,9H2,1H3
InChIKeyAXEXZEYWFFPRTB-UHFFFAOYSA-N
MW274.73 g/mol
LogP4.27
Rot. Bonds3

About 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile

3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile (PubChem CID 102663936) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
PubChem CID102663936
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
SMILESCc1cc(F)ccc1NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12ClFN2/c1-10-6-13(17)4-5-15(10)19-9-12-3-2-11(8-18)7-14(12)16/h2-7,19H,9H2,1H3
InChIKeyAXEXZEYWFFPRTB-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
CID 102664684
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile (CID 102663936) is 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile is Cc1cc(F)ccc1NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile?
The InChIKey is AXEXZEYWFFPRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-10-6-13(17)4-5-15(10)19-9-12-3-2-11(8-18)7-14(12)16/h2-7,19H,9H2,1H3.
What are the key properties of 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile?
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile has a molecular weight of 274.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 102663936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).