4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline

C8H6Br2F3NO — CID 119014137

IUPAC4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)c(Br)cc1CBr
InChIInChI=1S/C8H6Br2F3NO/c9-3-4-1-5(10)7(2-6(4)14)15-8(11,12)13/h1-2H,3,14H2
InChIKeyVOCSZBOURHVNGC-UHFFFAOYSA-N
MW348.94 g/mol
LogP3.82
Rot. Bonds2

About 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline

4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline (PubChem CID 119014137) has the molecular formula C8H6Br2F3NO and a molecular weight of 348.94 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
PubChem CID119014137
Molecular FormulaC8H6Br2F3NO
Molecular Weight348.94 g/mol
Exact Mass346.88
IUPAC Name4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)c(Br)cc1CBr
InChIInChI=1S/C8H6Br2F3NO/c9-3-4-1-5(10)7(2-6(4)14)15-8(11,12)13/h1-2H,3,14H2
InChIKeyVOCSZBOURHVNGC-UHFFFAOYSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
4-bromo-3-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 131495803
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-bromo-4-fluoro-5-(trifluoromethoxy)aniline
CID 98041876
2-(bromomethyl)-5-fluoro-3-(trifluoromethoxy)aniline
CID 119011828
4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol
CID 131138005
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
CID 170997750
1,5-dibromo-2-chloro-4-(trifluoromethoxy)benzene
CID 171006157
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline (CID 119014137) is 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline is Nc1cc(OC(F)(F)F)c(Br)cc1CBr.
What is the InChIKey of 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline?
The InChIKey is VOCSZBOURHVNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F3NO/c9-3-4-1-5(10)7(2-6(4)14)15-8(11,12)13/h1-2H,3,14H2.
What are the key properties of 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline?
4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline has a molecular weight of 348.94 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 119014137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).