2-[4-(trifluoromethyl)phenyl]butanenitrile

C11H10F3N — CID 66855883

IUPAC2-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESCCC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3N/c1-2-8(7-15)9-3-5-10(6-4-9)11(12,13)14/h3-6,8H,2H2,1H3
InChIKeySEWJQBNEQANXDX-UHFFFAOYSA-N
MW213.20 g/mol
LogP3.72
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]butanenitrile

2-[4-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 66855883) has the molecular formula C11H10F3N and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]butanenitrile
PubChem CID66855883
Molecular FormulaC11H10F3N
Molecular Weight213.20 g/mol
Exact Mass213.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESCCC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3N/c1-2-8(7-15)9-3-5-10(6-4-9)11(12,13)14/h3-6,8H,2H2,1H3
InChIKeySEWJQBNEQANXDX-UHFFFAOYSA-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

3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
CID 175935687
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
2-[4-(trifluoromethyl)phenyl]pentanedinitrile
CID 70527971
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
ethane;2-phenylbutanenitrile
CID 91343198
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 116996850
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
2-(4-ethenylphenyl)butanenitrile
CID 19430002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]butanenitrile (CID 66855883) is 2-[4-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]butanenitrile is CCC(C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is SEWJQBNEQANXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N/c1-2-8(7-15)9-3-5-10(6-4-9)11(12,13)14/h3-6,8H,2H2,1H3.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]butanenitrile?
2-[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 2-[4-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 66855883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).