3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile

C13H15F3N2 — CID 87101973

IUPAC3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile
SMILESCC(NC(C#N)C(F)C(F)CF)c1ccccc1
InChIInChI=1S/C13H15F3N2/c1-9(10-5-3-2-4-6-10)18-12(8-17)13(16)11(15)7-14/h2-6,9,11-13,18H,7H2,1H3
InChIKeySBQJHEJNEAHFPW-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.88
Rot. Bonds6

About 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile

3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile (PubChem CID 87101973) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile.

Molecular Properties

Compound Name3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile
PubChem CID87101973
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile
SMILESCC(NC(C#N)C(F)C(F)CF)c1ccccc1
InChIInChI=1S/C13H15F3N2/c1-9(10-5-3-2-4-6-10)18-12(8-17)13(16)11(15)7-14/h2-6,9,11-13,18H,7H2,1H3
InChIKeySBQJHEJNEAHFPW-UHFFFAOYSA-N
XLogP2.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
CID 167570307
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 67579620
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
N-methyl-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 63866912
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
3-(1-methylcyclopropyl)-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 163244356
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
2-cyano-2-fluoro-N-[(1S)-1-phenylethyl]acetamide
CID 101483881
(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile?
The IUPAC name of 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile (CID 87101973) is 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile.
What is the SMILES notation for 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile?
The canonical SMILES for 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile is CC(NC(C#N)C(F)C(F)CF)c1ccccc1.
What is the InChIKey of 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile?
The InChIKey is SBQJHEJNEAHFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-9(10-5-3-2-4-6-10)18-12(8-17)13(16)11(15)7-14/h2-6,9,11-13,18H,7H2,1H3.
What are the key properties of 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile?
3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile has a molecular weight of 256.27 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile is sourced from PubChem (CID 87101973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).