1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone

C9H7BrF3NO2 — CID 118998044

IUPAC1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OC(F)(F)F)cc(Br)c1N
InChIInChI=1S/C9H7BrF3NO2/c1-4(15)6-2-5(16-9(11,12)13)3-7(10)8(6)14/h2-3H,14H2,1H3
InChIKeyCMLHWVNWUCWWOY-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.13
Rot. Bonds2

About 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone

1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 118998044) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID118998044
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OC(F)(F)F)cc(Br)c1N
InChIInChI=1S/C9H7BrF3NO2/c1-4(15)6-2-5(16-9(11,12)13)3-7(10)8(6)14/h2-3H,14H2,1H3
InChIKeyCMLHWVNWUCWWOY-UHFFFAOYSA-N
XLogP3.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone (CID 118998044) is 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(OC(F)(F)F)cc(Br)c1N.
What is the InChIKey of 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is CMLHWVNWUCWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-4(15)6-2-5(16-9(11,12)13)3-7(10)8(6)14/h2-3H,14H2,1H3.
What are the key properties of 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone?
1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 298.06 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 118998044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).