2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile

C15H17F3N2 — CID 170169174

IUPAC2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
SMILESCC(NC(C#N)CC1(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C15H17F3N2/c1-11(12-5-3-2-4-6-12)20-13(10-19)9-14(7-8-14)15(16,17)18/h2-6,11,13,20H,7-9H2,1H3
InChIKeyOGJVPHBXXNJOCG-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.96
Rot. Bonds5

About 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile

2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile (PubChem CID 170169174) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile.

Molecular Properties

Compound Name2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
PubChem CID170169174
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
SMILESCC(NC(C#N)CC1(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C15H17F3N2/c1-11(12-5-3-2-4-6-12)20-13(10-19)9-14(7-8-14)15(16,17)18/h2-6,11,13,20H,7-9H2,1H3
InChIKeyOGJVPHBXXNJOCG-UHFFFAOYSA-N
XLogP3.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-methylcyclopropyl)-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 163244356
4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 67579620
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
(2R)-2-[1-(diethoxymethyl)cyclopropyl]-2-[[(1S)-1-phenylethyl]amino]acetonitrile
CID 69462298
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411
3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile
CID 87101973
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile
CID 81356979
(2S)-2-(benzhydrylamino)-4-methylpentanenitrile
CID 135070081
(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
CID 167570307
1-N'-tert-butyl-1-N-[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070986

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The IUPAC name of 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile (CID 170169174) is 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile.
What is the SMILES notation for 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The canonical SMILES for 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile is CC(NC(C#N)CC1(C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The InChIKey is OGJVPHBXXNJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-11(12-5-3-2-4-6-12)20-13(10-19)9-14(7-8-14)15(16,17)18/h2-6,11,13,20H,7-9H2,1H3.
What are the key properties of 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile has a molecular weight of 282.31 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile is sourced from PubChem (CID 170169174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).