(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile

C11H10F3N — CID 124509787

IUPAC(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESC[C@@H](CC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3N/c1-8(6-7-15)9-2-4-10(5-3-9)11(12,13)14/h2-5,8H,6H2,1H3/t8-/m0/s1
InChIKeyVWFWPQWTEUMIER-QMMMGPOBSA-N
MW213.20 g/mol
LogP3.72
Rot. Bonds2

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

(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 124509787) has the molecular formula C11H10F3N and a molecular weight of 213.20 g/mol. Its IUPAC name is (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
PubChem CID124509787
Molecular FormulaC11H10F3N
Molecular Weight213.20 g/mol
Exact Mass213.08
IUPAC Name(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESC[C@@H](CC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3N/c1-8(6-7-15)9-2-4-10(5-3-9)11(12,13)14/h2-5,8H,6H2,1H3/t8-/m0/s1
InChIKeyVWFWPQWTEUMIER-QMMMGPOBSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
CID 66968951
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 155351110
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
2-[4-(trifluoromethyl)phenyl]pentanedinitrile
CID 70527971
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
2-[2-[4-(trifluoromethyl)phenyl]propyl]-2,3-dihydro-1H-imidazole
CID 177016254

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile (CID 124509787) is (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile is C[C@@H](CC#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is VWFWPQWTEUMIER-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F3N/c1-8(6-7-15)9-2-4-10(5-3-9)11(12,13)14/h2-5,8H,6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile?
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 213.20 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 124509787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).