2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline

C7H2ClF6N — CID 19914160

IUPAC2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
SMILESNc1c(F)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C7H2ClF6N/c8-2-3(9)1(7(12,13)14)4(10)5(11)6(2)15/h15H2
InChIKeyMHPXVYQEJNAULY-UHFFFAOYSA-N
MW249.54 g/mol
LogP3.36
Rot. Bonds

About 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline

2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline (PubChem CID 19914160) has the molecular formula C7H2ClF6N and a molecular weight of 249.54 g/mol. Its IUPAC name is 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
PubChem CID19914160
Molecular FormulaC7H2ClF6N
Molecular Weight249.54 g/mol
Exact Mass248.98
IUPAC Name2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
SMILESNc1c(F)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C7H2ClF6N/c8-2-3(9)1(7(12,13)14)4(10)5(11)6(2)15/h15H2
InChIKeyMHPXVYQEJNAULY-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-chloro-3,5,6-trifluoro-4-(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

Related Compounds

CID 616257
CID 616257
CID 15531220
CID 15531220
CID 2782508
CID 2782508
CID 11346137
CID 11346137
CID 13603254
CID 13603254
CID 13913419
CID 13913419
CID 14290907
CID 14290907
CID 19914157
CID 19914157
CID 19914163
CID 19914163
CID 20434753
CID 20434753
CID 47002817
CID 47002817
CID 77134457
CID 77134457

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline (CID 19914160) is 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline is Nc1c(F)c(F)c(C(F)(F)F)c(F)c1Cl.
What is the InChIKey of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
The InChIKey is MHPXVYQEJNAULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF6N/c8-2-3(9)1(7(12,13)14)4(10)5(11)6(2)15/h15H2.
What are the key properties of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline has a molecular weight of 249.54 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 19914160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).