(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile

C15H18F3N — CID 155351110

IUPAC(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESCCC(C#N)(CC)[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N/c1-4-14(5-2,10-19)11(3)12-6-8-13(9-7-12)15(16,17)18/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyPBVZPBVGSHBKDV-NSHDSACASA-N
MW269.31 g/mol
LogP5.14
Rot. Bonds4

About (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile

(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 155351110) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
PubChem CID155351110
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESCCC(C#N)(CC)[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N/c1-4-14(5-2,10-19)11(3)12-6-8-13(9-7-12)15(16,17)18/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyPBVZPBVGSHBKDV-NSHDSACASA-N
XLogP5.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
2-ethyl-2-(4-propan-2-ylphenyl)butanenitrile
CID 55026495
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
CID 175935687
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile (CID 155351110) is (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile is CCC(C#N)(CC)[C@@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is PBVZPBVGSHBKDV-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3N/c1-4-14(5-2,10-19)11(3)12-6-8-13(9-7-12)15(16,17)18/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile?
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 269.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 155351110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).