3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile

C14H10F3N3 — CID 23441991

IUPAC3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile
SMILESCc1c(F)c(F)nc(CNc2cccc(C#N)c2)c1F
InChIInChI=1S/C14H10F3N3/c1-8-12(15)11(20-14(17)13(8)16)7-19-10-4-2-3-9(5-10)6-18/h2-5,19H,7H2,1H3
InChIKeyZELNJHCKPIZCMM-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.29
Rot. Bonds3

About 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile

3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile (PubChem CID 23441991) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile
PubChem CID23441991
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile
SMILESCc1c(F)c(F)nc(CNc2cccc(C#N)c2)c1F
InChIInChI=1S/C14H10F3N3/c1-8-12(15)11(20-14(17)13(8)16)7-19-10-4-2-3-9(5-10)6-18/h2-5,19H,7H2,1H3
InChIKeyZELNJHCKPIZCMM-UHFFFAOYSA-N
XLogP3.29
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
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3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
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3-(4-aminobutylamino)benzonitrile
CID 94253346
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 75440279
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
3-(quinolin-8-ylmethylamino)benzonitrile
CID 28615937
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]benzonitrile
CID 43762471

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile (CID 23441991) is 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile is Cc1c(F)c(F)nc(CNc2cccc(C#N)c2)c1F.
What is the InChIKey of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile?
The InChIKey is ZELNJHCKPIZCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c1-8-12(15)11(20-14(17)13(8)16)7-19-10-4-2-3-9(5-10)6-18/h2-5,19H,7H2,1H3.
What are the key properties of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile?
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 23441991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).