4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C19H12F6N2O — CID 12001692

IUPAC4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2cc3ccccc3o2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H12F6N2O/c20-18(21,22)11-27(10-15-7-12-3-1-2-4-17(12)28-15)14-6-5-13(9-26)16(8-14)19(23,24)25/h1-8H,10-11H2
InChIKeyATWDWVFCMZRYNN-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.89
Rot. Bonds4

About 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 12001692) has the molecular formula C19H12F6N2O and a molecular weight of 398.31 g/mol. Its IUPAC name is 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID12001692
Molecular FormulaC19H12F6N2O
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2cc3ccccc3o2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H12F6N2O/c20-18(21,22)11-27(10-15-7-12-3-1-2-4-17(12)28-15)14-6-5-13(9-26)16(8-14)19(23,24)25/h1-8H,10-11H2
InChIKeyATWDWVFCMZRYNN-UHFFFAOYSA-N
XLogP5.89
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 12001692) is 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2cc3ccccc3o2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ATWDWVFCMZRYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O/c20-18(21,22)11-27(10-15-7-12-3-1-2-4-17(12)28-15)14-6-5-13(9-26)16(8-14)19(23,24)25/h1-8H,10-11H2.
What are the key properties of 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 398.31 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzofuran-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12001692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).