2-chloro-3-methyl-4-(trifluoromethyl)aniline

C8H7ClF3N — CID 118991011

IUPAC2-chloro-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(C(F)(F)F)ccc(N)c1Cl
InChIInChI=1S/C8H7ClF3N/c1-4-5(8(10,11)12)2-3-6(13)7(4)9/h2-3H,13H2,1H3
InChIKeyXDYRQMDYFBUEJM-UHFFFAOYSA-N
MW209.60 g/mol
LogP3.25
Rot. Bonds

About 2-chloro-3-methyl-4-(trifluoromethyl)aniline

2-chloro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 118991011) has the molecular formula C8H7ClF3N and a molecular weight of 209.60 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(trifluoromethyl)aniline
PubChem CID118991011
Molecular FormulaC8H7ClF3N
Molecular Weight209.60 g/mol
Exact Mass209.02
IUPAC Name2-chloro-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(C(F)(F)F)ccc(N)c1Cl
InChIInChI=1S/C8H7ClF3N/c1-4-5(8(10,11)12)2-3-6(13)7(4)9/h2-3H,13H2,1H3
InChIKeyXDYRQMDYFBUEJM-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-3-methyl-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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-3-methyl-4-(trifluoromethyl)aniline (CID 118991011) is 2-chloro-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(C(F)(F)F)ccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is XDYRQMDYFBUEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N/c1-4-5(8(10,11)12)2-3-6(13)7(4)9/h2-3H,13H2,1H3.
What are the key properties of 2-chloro-3-methyl-4-(trifluoromethyl)aniline?
2-chloro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 209.60 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 118991011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).