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

C12H12F3N — CID 116996850

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
SMILESCCC(C#N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N/c1-2-9(8-16)7-10-3-5-11(6-4-10)12(13,14)15/h3-6,9H,2,7H2,1H3
InChIKeyQDKCFMJJTZLFNJ-UHFFFAOYSA-N
MW227.23 g/mol
LogP3.80
Rot. Bonds3

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

2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile (PubChem CID 116996850) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
PubChem CID116996850
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
SMILESCCC(C#N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N/c1-2-9(8-16)7-10-3-5-11(6-4-10)12(13,14)15/h3-6,9H,2,7H2,1H3
InChIKeyQDKCFMJJTZLFNJ-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 55082770
4-ethyl-N-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 105028112
N-ethyl-5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 79954040
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
N,4-diethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 105028045
5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile
CID 139985627
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
2-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 115803330

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile (CID 116996850) is 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile is CCC(C#N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile?
The InChIKey is QDKCFMJJTZLFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-2-9(8-16)7-10-3-5-11(6-4-10)12(13,14)15/h3-6,9H,2,7H2,1H3.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile?
2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile has a molecular weight of 227.23 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile is sourced from PubChem (CID 116996850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).