5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline

C15H13ClF3N — CID 165458315

IUPAC5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(-c2cc(N)c(C)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C15H13ClF3N/c1-8-3-4-10(6-13(8)16)11-5-12(15(17,18)19)9(2)14(20)7-11/h3-7H,20H2,1-2H3
InChIKeyIEEJXNHCEMUAGM-UHFFFAOYSA-N
MW299.72 g/mol
LogP5.22
Rot. Bonds1

About 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline

5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline (PubChem CID 165458315) has the molecular formula C15H13ClF3N and a molecular weight of 299.72 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline
PubChem CID165458315
Molecular FormulaC15H13ClF3N
Molecular Weight299.72 g/mol
Exact Mass299.07
IUPAC Name5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(-c2cc(N)c(C)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C15H13ClF3N/c1-8-3-4-10(6-13(8)16)11-5-12(15(17,18)19)9(2)14(20)7-11/h3-7H,20H2,1-2H3
InChIKeyIEEJXNHCEMUAGM-UHFFFAOYSA-N
XLogP5.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.72
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline (CID 165458315) is 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline is Cc1ccc(-c2cc(N)c(C)c(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline?
The InChIKey is IEEJXNHCEMUAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N/c1-8-3-4-10(6-13(8)16)11-5-12(15(17,18)19)9(2)14(20)7-11/h3-7H,20H2,1-2H3.
What are the key properties of 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline?
5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline has a molecular weight of 299.72 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 165458315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).