1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone

C9H7BrF3NO2 — CID 170997638

IUPAC1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
SMILESNc1ccc(C(=O)CBr)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-4-7(15)5-1-2-6(14)8(3-5)16-9(11,12)13/h1-3H,4,14H2
InChIKeyULRFFVLCAZKISD-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.74
Rot. Bonds3

About 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone

1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone (PubChem CID 170997638) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
PubChem CID170997638
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
SMILESNc1ccc(C(=O)CBr)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-4-7(15)5-1-2-6(14)8(3-5)16-9(11,12)13/h1-3H,4,14H2
InChIKeyULRFFVLCAZKISD-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169476326
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
CID 170999427
2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 98041674
2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998251

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone?
The IUPAC name of 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone (CID 170997638) is 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone?
The canonical SMILES for 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone is Nc1ccc(C(=O)CBr)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone?
The InChIKey is ULRFFVLCAZKISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c10-4-7(15)5-1-2-6(14)8(3-5)16-9(11,12)13/h1-3H,4,14H2.
What are the key properties of 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone?
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone has a molecular weight of 298.06 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone is sourced from PubChem (CID 170997638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).