4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline

C11H13ClF3N — CID 58964818

IUPAC4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3N/c1-10(2,3)6-4-7(11(13,14)15)9(16)8(12)5-6/h4-5H,16H2,1-3H3
InChIKeyZJBOGRSVMZNIRF-UHFFFAOYSA-N
MW251.68 g/mol
LogP4.24
Rot. Bonds

About 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline

4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline (PubChem CID 58964818) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline
PubChem CID58964818
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3N/c1-10(2,3)6-4-7(11(13,14)15)9(16)8(12)5-6/h4-5H,16H2,1-3H3
InChIKeyZJBOGRSVMZNIRF-UHFFFAOYSA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-chloro-6-(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 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline?
The IUPAC name of 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline (CID 58964818) is 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline?
The canonical SMILES for 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline is CC(C)(C)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline?
The InChIKey is ZJBOGRSVMZNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-10(2,3)6-4-7(11(13,14)15)9(16)8(12)5-6/h4-5H,16H2,1-3H3.
What are the key properties of 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline?
4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline has a molecular weight of 251.68 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 58964818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).