2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile

C13H15F3N2O — CID 54887277

IUPAC2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(C)CNC(C#N)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-9(2)8-18-11(7-17)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,11,18H,8H2,1-2H3
InChIKeyXJJJPJCDKMSZFP-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.40
Rot. Bonds5

About 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile

2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 54887277) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID54887277
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(C)CNC(C#N)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-9(2)8-18-11(7-17)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,11,18H,8H2,1-2H3
InChIKeyXJJJPJCDKMSZFP-UHFFFAOYSA-N
XLogP3.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887599
2-(2,3-difluorophenyl)-2-(2-methylpropylamino)acetonitrile
CID 63669621
N-ethyl-2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116720263
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
(3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 171260551
2-(2-methylpropylamino)-2-quinolin-8-ylacetonitrile
CID 63967901
(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260087
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
2-[2-(dimethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889204
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
N-ethyl-2-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115850903
2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile (CID 54887277) is 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile is CC(C)CNC(C#N)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is XJJJPJCDKMSZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-9(2)8-18-11(7-17)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,11,18H,8H2,1-2H3.
What are the key properties of 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile?
2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 272.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-2-[2-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 54887277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).