3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline

C13H8Br2F3NO — CID 115511844

IUPAC3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
SMILESNc1cccc(Br)c1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H8Br2F3NO/c14-8-2-1-3-10(19)12(8)20-11-5-4-7(6-9(11)15)13(16,17)18/h1-6H,19H2
InChIKeyHUZNKCBECMVANO-UHFFFAOYSA-N
MW411.02 g/mol
LogP5.60
Rot. Bonds2

About 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline

3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline (PubChem CID 115511844) has the molecular formula C13H8Br2F3NO and a molecular weight of 411.02 g/mol. Its IUPAC name is 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
PubChem CID115511844
Molecular FormulaC13H8Br2F3NO
Molecular Weight411.02 g/mol
Exact Mass408.89
IUPAC Name3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
SMILESNc1cccc(Br)c1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H8Br2F3NO/c14-8-2-1-3-10(19)12(8)20-11-5-4-7(6-9(11)15)13(16,17)18/h1-6H,19H2
InChIKeyHUZNKCBECMVANO-UHFFFAOYSA-N
XLogP5.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.02
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
CID 104832170
2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
CID 115511828
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
CID 115511836
[2-(2-bromophenoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43528602
[4-[2-bromo-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 115512002
2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331321
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
2-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methylethanamine
CID 115512098
3-bromo-2-(3,3,3-trifluoropropoxy)aniline
CID 81499266
2-(2-bromo-6-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline (CID 115511844) is 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline is Nc1cccc(Br)c1Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline?
The InChIKey is HUZNKCBECMVANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F3NO/c14-8-2-1-3-10(19)12(8)20-11-5-4-7(6-9(11)15)13(16,17)18/h1-6H,19H2.
What are the key properties of 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline?
3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline has a molecular weight of 411.02 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 115511844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).