2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline

C13H9BrF3NO — CID 23626511

IUPAC2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccccc1-c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C13H9BrF3NO/c14-8-5-6-12(19-13(15,16)17)10(7-8)9-3-1-2-4-11(9)18/h1-7H,18H2
InChIKeyHMMDNWFHZXFQFF-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.60
Rot. Bonds2

About 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline

2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline (PubChem CID 23626511) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline
PubChem CID23626511
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccccc1-c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C13H9BrF3NO/c14-8-5-6-12(19-13(15,16)17)10(7-8)9-3-1-2-4-11(9)18/h1-7H,18H2
InChIKeyHMMDNWFHZXFQFF-UHFFFAOYSA-N
XLogP4.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline (CID 23626511) is 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline is Nc1ccccc1-c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline?
The InChIKey is HMMDNWFHZXFQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-8-5-6-12(19-13(15,16)17)10(7-8)9-3-1-2-4-11(9)18/h1-7H,18H2.
What are the key properties of 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline?
2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline has a molecular weight of 332.12 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 23626511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).