4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile

C14H9ClF2N2 — CID 78981100

IUPAC4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H9ClF2N2/c15-11-3-1-9(2-4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6,19H,8H2
InChIKeyOWPWAXMRQUKWIO-UHFFFAOYSA-N
MW278.69 g/mol
LogP4.10
Rot. Bonds3

About 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile

4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile (PubChem CID 78981100) has the molecular formula C14H9ClF2N2 and a molecular weight of 278.69 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
PubChem CID78981100
Molecular FormulaC14H9ClF2N2
Molecular Weight278.69 g/mol
Exact Mass278.04
IUPAC Name4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H9ClF2N2/c15-11-3-1-9(2-4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6,19H,8H2
InChIKeyOWPWAXMRQUKWIO-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
CID 51101942
4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78988328
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
CID 105358064
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
2-chloro-6-[(4-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 83074582
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile
CID 60609410
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile
CID 81294412
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 78955312

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile (CID 78981100) is 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(NCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile?
The InChIKey is OWPWAXMRQUKWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2/c15-11-3-1-9(2-4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6,19H,8H2.
What are the key properties of 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile?
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile has a molecular weight of 278.69 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 78981100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).