3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile

C14H9F4N3 — CID 146650827

IUPAC3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1
InChIInChI=1S/C14H9F4N3/c15-11-5-9(6-19)1-3-12(11)20-7-10-2-4-13(21-8-10)14(16,17)18/h1-5,8,20H,7H2
InChIKeyWSJFDMAEJBJHAB-UHFFFAOYSA-N
MW295.24 g/mol
LogP3.72
Rot. Bonds3

About 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile

3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile (PubChem CID 146650827) has the molecular formula C14H9F4N3 and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
PubChem CID146650827
Molecular FormulaC14H9F4N3
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1
InChIInChI=1S/C14H9F4N3/c15-11-5-9(6-19)1-3-12(11)20-7-10-2-4-13(21-8-10)14(16,17)18/h1-5,8,20H,7H2
InChIKeyWSJFDMAEJBJHAB-UHFFFAOYSA-N
XLogP3.72
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
N-[4-[(4-cyano-2-fluoroanilino)methyl]phenyl]acetamide
CID 78916095
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 102836936
4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile
CID 133422704
4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile
CID 103820111
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
3-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzonitrile
CID 102817081
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
CID 58259308

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile (CID 146650827) is 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile?
The InChIKey is WSJFDMAEJBJHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3/c15-11-5-9(6-19)1-3-12(11)20-7-10-2-4-13(21-8-10)14(16,17)18/h1-5,8,20H,7H2.
What are the key properties of 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile?
3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile has a molecular weight of 295.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 146650827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).