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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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).