4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile

C17H16F3N3 — CID 166339847

IUPAC4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccnc1
InChIInChI=1S/C17H16F3N3/c1-16(2,13-4-3-7-22-10-13)11-23-14-6-5-12(9-21)15(8-14)17(18,19)20/h3-8,10,23H,11H2,1-2H3
InChIKeyOISIWCVVFJQOTO-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.36
Rot. Bonds4

About 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 166339847) has the molecular formula C17H16F3N3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID166339847
Molecular FormulaC17H16F3N3
Molecular Weight319.33 g/mol
Exact Mass319.13
IUPAC Name4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccnc1
InChIInChI=1S/C17H16F3N3/c1-16(2,13-4-3-7-22-10-13)11-23-14-6-5-12(9-21)15(8-14)17(18,19)20/h3-8,10,23H,11H2,1-2H3
InChIKeyOISIWCVVFJQOTO-UHFFFAOYSA-N
XLogP4.36
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile
CID 166237131
4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 150400833
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104778505
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 63540083
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile (CID 166339847) is 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccnc1.
What is the InChIKey of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OISIWCVVFJQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3/c1-16(2,13-4-3-7-22-10-13)11-23-14-6-5-12(9-21)15(8-14)17(18,19)20/h3-8,10,23H,11H2,1-2H3.
What are the key properties of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 319.33 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166339847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).