4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile

C15H12F3N3 — CID 43687076

IUPAC4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)cc1C(F)(F)F)c1ccncc1
InChIInChI=1S/C15H12F3N3/c1-10(12-4-6-20-7-5-12)21-14-3-2-11(9-19)8-13(14)15(16,17)18/h2-8,10,21H,1H3
InChIKeyJZOGDXLPIIEEJO-UHFFFAOYSA-N
MW291.28 g/mol
LogP4.15
Rot. Bonds3

About 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile

4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 43687076) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile
PubChem CID43687076
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)cc1C(F)(F)F)c1ccncc1
InChIInChI=1S/C15H12F3N3/c1-10(12-4-6-20-7-5-12)21-14-3-2-11(9-19)8-13(14)15(16,17)18/h2-8,10,21H,1H3
InChIKeyJZOGDXLPIIEEJO-UHFFFAOYSA-N
XLogP4.15
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
5-amino-2-(1-pyridin-4-ylethylamino)benzonitrile
CID 61297293
1-N-(1-pyridin-4-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43524031
N-[4-cyano-2-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 64591216
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
4-fluoro-N-(1-pyridin-4-ylethyl)-3-(trifluoromethyl)aniline
CID 61227454
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
N-[4-cyano-2-(trifluoromethyl)phenyl]formamide
CID 64992328
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
2,6-dimethyl-4-(1-pyridin-4-ylethylamino)pyridine-3-carbonitrile
CID 81060922
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157

Frequently Asked Questions

What is the IUPAC name of 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile (CID 43687076) is 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile is CC(Nc1ccc(C#N)cc1C(F)(F)F)c1ccncc1.
What is the InChIKey of 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile?
The InChIKey is JZOGDXLPIIEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c1-10(12-4-6-20-7-5-12)21-14-3-2-11(9-19)8-13(14)15(16,17)18/h2-8,10,21H,1H3.
What are the key properties of 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile?
4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 291.28 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43687076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).