4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile

C12H13F3N2 — CID 67579620

IUPAC4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
SMILESC[C@@H](NC(C#N)CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2/c1-9(10-5-3-2-4-6-10)17-11(8-16)7-12(13,14)15/h2-6,9,11,17H,7H2,1H3/t9-,11?/m1/s1
InChIKeyDWWQMDZLPXOYNJ-BFHBGLAWSA-N
MW242.24 g/mol
LogP3.18
Rot. Bonds4

About 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile

4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile (PubChem CID 67579620) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
PubChem CID67579620
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
SMILESC[C@@H](NC(C#N)CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2/c1-9(10-5-3-2-4-6-10)17-11(8-16)7-12(13,14)15/h2-6,9,11,17H,7H2,1H3/t9-,11?/m1/s1
InChIKeyDWWQMDZLPXOYNJ-BFHBGLAWSA-N
XLogP3.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-phenylethylamino)-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
CID 170169174
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979
3-(1-methylcyclopropyl)-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 163244356
(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
4-methyl-4-phenyl-N-[(1R)-1-phenylethyl]pentan-2-amine
CID 81351069
(2S)-2-(benzhydrylamino)-4-methylpentanenitrile
CID 135070081
(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
CID 167570307
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile (CID 67579620) is 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile is C[C@@H](NC(C#N)CC(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
The InChIKey is DWWQMDZLPXOYNJ-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-9(10-5-3-2-4-6-10)17-11(8-16)7-12(13,14)15/h2-6,9,11,17H,7H2,1H3/t9-,11?/m1/s1.
What are the key properties of 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile has a molecular weight of 242.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile is sourced from PubChem (CID 67579620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).