4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C19H16F6N2O — CID 44527681

IUPAC4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCO)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H16F6N2O/c20-18(21,22)16-5-2-1-4-14(16)12-27(8-3-9-28)15-7-6-13(11-26)17(10-15)19(23,24)25/h1-2,4-7,10,28H,3,8-9,12H2
InChIKeyCZTJWZXEJUWLLV-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.98
Rot. Bonds6

About 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44527681) has the molecular formula C19H16F6N2O and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44527681
Molecular FormulaC19H16F6N2O
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCO)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H16F6N2O/c20-18(21,22)16-5-2-1-4-14(16)12-27(8-3-9-28)15-7-6-13(11-26)17(10-15)19(23,24)25/h1-2,4-7,10,28H,3,8-9,12H2
InChIKeyCZTJWZXEJUWLLV-UHFFFAOYSA-N
XLogP4.98
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]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-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44527681) is 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCCO)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CZTJWZXEJUWLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O/c20-18(21,22)16-5-2-1-4-14(16)12-27(8-3-9-28)15-7-6-13(11-26)17(10-15)19(23,24)25/h1-2,4-7,10,28H,3,8-9,12H2.
What are the key properties of 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 402.34 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44527681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).