2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride

C8H8Cl2F3N — CID 91654461

IUPAC2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
SMILESCNc1ccc(C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C8H7ClF3N.ClH/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;/h2-4,13H,1H3;1H
InChIKeyBVGWMPKHGGAAGD-UHFFFAOYSA-N
MW246.06 g/mol
LogP3.82
Rot. Bonds1

About 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride

2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride (PubChem CID 91654461) has the molecular formula C8H8Cl2F3N and a molecular weight of 246.06 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
PubChem CID91654461
Molecular FormulaC8H8Cl2F3N
Molecular Weight246.06 g/mol
Exact Mass245.00
IUPAC Name2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
SMILESCNc1ccc(C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C8H7ClF3N.ClH/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;/h2-4,13H,1H3;1H
InChIKeyBVGWMPKHGGAAGD-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride 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-N-methyl-4-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride (CID 91654461) is 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride is CNc1ccc(C(F)(F)F)cc1Cl.Cl.
What is the InChIKey of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is BVGWMPKHGGAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N.ClH/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;/h2-4,13H,1H3;1H.
What are the key properties of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride?
2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 246.06 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 91654461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).