3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile

C12H12ClF3N2 — CID 55181599

IUPAC3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3
InChIKeyICFXSTRCFQQYQD-UHFFFAOYSA-N
MW276.69 g/mol
LogP3.99
Rot. Bonds4

About 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 55181599) has the molecular formula C12H12ClF3N2 and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID55181599
Molecular FormulaC12H12ClF3N2
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3
InChIKeyICFXSTRCFQQYQD-UHFFFAOYSA-N
XLogP3.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]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 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 55181599) is 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is CCCN(CC(F)(F)F)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is ICFXSTRCFQQYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3.
What are the key properties of 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 276.69 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 55181599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).