4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile

C12H11F3N2O — CID 59556544

IUPAC4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)10-7-9(8-16)1-2-11(10)17-3-5-18-6-4-17/h1-2,7H,3-6H2
InChIKeyBHTGBXRJZTUDPR-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.41
Rot. Bonds1

About 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile

4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile (PubChem CID 59556544) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile
PubChem CID59556544
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)10-7-9(8-16)1-2-11(10)17-3-5-18-6-4-17/h1-2,7H,3-6H2
InChIKeyBHTGBXRJZTUDPR-UHFFFAOYSA-N
XLogP2.41
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-morpholin-4-yl-3-(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-morpholin-4-yl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile (CID 59556544) is 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile?
The InChIKey is BHTGBXRJZTUDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)10-7-9(8-16)1-2-11(10)17-3-5-18-6-4-17/h1-2,7H,3-6H2.
What are the key properties of 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile?
4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile has a molecular weight of 256.23 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).