5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile

C15H12F3N3O — CID 25020034

IUPAC5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCOc1ccc(CNc2cnc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F3N3O/c1-22-12-4-2-10(3-5-12)8-20-11-6-13(15(16,17)18)14(7-19)21-9-11/h2-6,9,20H,8H2,1H3
InChIKeyPIXQQGZMSBLRAY-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.59
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 25020034) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID25020034
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCOc1ccc(CNc2cnc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F3N3O/c1-22-12-4-2-10(3-5-12)8-20-11-6-13(15(16,17)18)14(7-19)21-9-11/h2-6,9,20H,8H2,1H3
InChIKeyPIXQQGZMSBLRAY-UHFFFAOYSA-N
XLogP3.59
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-methoxyphenyl)methylamino]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 174777830
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
4-N-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
CID 177043715
N-[(4-methoxyphenyl)methyl]-6-methyl-3-(trifluoromethyl)pyridin-2-amine
CID 90017318
4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 56553972
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
3-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 107056731
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile
CID 155585499
3-azido-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 137405477

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 25020034) is 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile is COc1ccc(CNc2cnc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is PIXQQGZMSBLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-22-12-4-2-10(3-5-12)8-20-11-6-13(15(16,17)18)14(7-19)21-9-11/h2-6,9,20H,8H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 307.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 25020034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).