2-chloro-4,5-bis(trifluoromethyl)aniline

C8H4ClF6N — CID 118812765

IUPAC2-chloro-4,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4ClF6N/c9-5-1-3(7(10,11)12)4(2-6(5)16)8(13,14)15/h1-2H,16H2
InChIKeyCAFGNYMZQYRZHC-UHFFFAOYSA-N
MW263.57 g/mol
LogP3.96
Rot. Bonds

About 2-chloro-4,5-bis(trifluoromethyl)aniline

2-chloro-4,5-bis(trifluoromethyl)aniline (PubChem CID 118812765) has the molecular formula C8H4ClF6N and a molecular weight of 263.57 g/mol. Its IUPAC name is 2-chloro-4,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-4,5-bis(trifluoromethyl)aniline
PubChem CID118812765
Molecular FormulaC8H4ClF6N
Molecular Weight263.57 g/mol
Exact Mass262.99
IUPAC Name2-chloro-4,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4ClF6N/c9-5-1-3(7(10,11)12)4(2-6(5)16)8(13,14)15/h1-2H,16H2
InChIKeyCAFGNYMZQYRZHC-UHFFFAOYSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-4,5-bis(trifluoromethyl)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-4,5-bis(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-4,5-bis(trifluoromethyl)aniline (CID 118812765) is 2-chloro-4,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-4,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-4,5-bis(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-bis(trifluoromethyl)aniline?
The InChIKey is CAFGNYMZQYRZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6N/c9-5-1-3(7(10,11)12)4(2-6(5)16)8(13,14)15/h1-2H,16H2.
What are the key properties of 2-chloro-4,5-bis(trifluoromethyl)aniline?
2-chloro-4,5-bis(trifluoromethyl)aniline has a molecular weight of 263.57 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 118812765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).