2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline

C15H12ClF4N — CID 43774052

IUPAC2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
SMILESFc1ccc(NC(CC(F)(F)F)c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H12ClF4N/c16-12-8-11(17)6-7-13(12)21-14(9-15(18,19)20)10-4-2-1-3-5-10/h1-8,14,21H,9H2
InChIKeyDBMRXJBEGFXGCD-UHFFFAOYSA-N
MW317.71 g/mol
LogP5.58
Rot. Bonds4

About 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline

2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline (PubChem CID 43774052) has the molecular formula C15H12ClF4N and a molecular weight of 317.71 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
PubChem CID43774052
Molecular FormulaC15H12ClF4N
Molecular Weight317.71 g/mol
Exact Mass317.06
IUPAC Name2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
SMILESFc1ccc(NC(CC(F)(F)F)c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H12ClF4N/c16-12-8-11(17)6-7-13(12)21-14(9-15(18,19)20)10-4-2-1-3-5-10/h1-8,14,21H,9H2
InChIKeyDBMRXJBEGFXGCD-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.71
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline 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 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline (CID 43774052) is 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline is Fc1ccc(NC(CC(F)(F)F)c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
The InChIKey is DBMRXJBEGFXGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N/c16-12-8-11(17)6-7-13(12)21-14(9-15(18,19)20)10-4-2-1-3-5-10/h1-8,14,21H,9H2.
What are the key properties of 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline has a molecular weight of 317.71 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline is sourced from PubChem (CID 43774052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).