3-bromo-2-methoxy-5-(trifluoromethyl)aniline

C8H7BrF3NO — CID 130879722

IUPAC3-bromo-2-methoxy-5-(trifluoromethyl)aniline
SMILESCOc1c(N)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H7BrF3NO/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h2-3H,13H2,1H3
InChIKeyUETULWHEEFRLMV-UHFFFAOYSA-N
MW270.05 g/mol
LogP3.06
Rot. Bonds1

About 3-bromo-2-methoxy-5-(trifluoromethyl)aniline

3-bromo-2-methoxy-5-(trifluoromethyl)aniline (PubChem CID 130879722) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 3-bromo-2-methoxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-methoxy-5-(trifluoromethyl)aniline
PubChem CID130879722
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name3-bromo-2-methoxy-5-(trifluoromethyl)aniline
SMILESCOc1c(N)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H7BrF3NO/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h2-3H,13H2,1H3
InChIKeyUETULWHEEFRLMV-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-methoxy-5-(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 3-bromo-2-methoxy-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-2-methoxy-5-(trifluoromethyl)aniline (CID 130879722) is 3-bromo-2-methoxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-2-methoxy-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-2-methoxy-5-(trifluoromethyl)aniline is COc1c(N)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-2-methoxy-5-(trifluoromethyl)aniline?
The InChIKey is UETULWHEEFRLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h2-3H,13H2,1H3.
What are the key properties of 3-bromo-2-methoxy-5-(trifluoromethyl)aniline?
3-bromo-2-methoxy-5-(trifluoromethyl)aniline has a molecular weight of 270.05 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 130879722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).