3-bromo-2,4,6-trifluoro-5-methylaniline

C7H5BrF3N — CID 77134473

IUPAC3-bromo-2,4,6-trifluoro-5-methylaniline
SMILESCc1c(F)c(N)c(F)c(Br)c1F
InChIInChI=1S/C7H5BrF3N/c1-2-4(9)3(8)6(11)7(12)5(2)10/h12H2,1H3
InChIKeyWITJOYKDRXXMCL-UHFFFAOYSA-N
MW240.02 g/mol
LogP2.76
Rot. Bonds

About 3-bromo-2,4,6-trifluoro-5-methylaniline

3-bromo-2,4,6-trifluoro-5-methylaniline (PubChem CID 77134473) has the molecular formula C7H5BrF3N and a molecular weight of 240.02 g/mol. Its IUPAC name is 3-bromo-2,4,6-trifluoro-5-methylaniline.

Molecular Properties

Compound Name3-bromo-2,4,6-trifluoro-5-methylaniline
PubChem CID77134473
Molecular FormulaC7H5BrF3N
Molecular Weight240.02 g/mol
Exact Mass238.96
IUPAC Name3-bromo-2,4,6-trifluoro-5-methylaniline
SMILESCc1c(F)c(N)c(F)c(Br)c1F
InChIInChI=1S/C7H5BrF3N/c1-2-4(9)3(8)6(11)7(12)5(2)10/h12H2,1H3
InChIKeyWITJOYKDRXXMCL-UHFFFAOYSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.02
LogP ≤ 52.76
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-bromo-2,4,6-trifluoro-5-methylaniline 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 3-bromo-2,4,6-trifluoro-5-methylaniline?
The IUPAC name of 3-bromo-2,4,6-trifluoro-5-methylaniline (CID 77134473) is 3-bromo-2,4,6-trifluoro-5-methylaniline.
What is the SMILES notation for 3-bromo-2,4,6-trifluoro-5-methylaniline?
The canonical SMILES for 3-bromo-2,4,6-trifluoro-5-methylaniline is Cc1c(F)c(N)c(F)c(Br)c1F.
What is the InChIKey of 3-bromo-2,4,6-trifluoro-5-methylaniline?
The InChIKey is WITJOYKDRXXMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3N/c1-2-4(9)3(8)6(11)7(12)5(2)10/h12H2,1H3.
What are the key properties of 3-bromo-2,4,6-trifluoro-5-methylaniline?
3-bromo-2,4,6-trifluoro-5-methylaniline has a molecular weight of 240.02 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,6-trifluoro-5-methylaniline is sourced from PubChem (CID 77134473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).