2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one

C10H7BrF4O2 — CID 134619087

IUPAC2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C10H7BrF4O2/c1-5(11)9(16)6-3-2-4-7(8(6)12)17-10(13,14)15/h2-5H,1H3
InChIKeyBJYQGMRTTWAVKJ-UHFFFAOYSA-N
MW315.06 g/mol
LogP3.69
Rot. Bonds3

About 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one

2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134619087) has the molecular formula C10H7BrF4O2 and a molecular weight of 315.06 g/mol. Its IUPAC name is 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134619087
Molecular FormulaC10H7BrF4O2
Molecular Weight315.06 g/mol
Exact Mass313.96
IUPAC Name2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C10H7BrF4O2/c1-5(11)9(16)6-3-2-4-7(8(6)12)17-10(13,14)15/h2-5H,1H3
InChIKeyBJYQGMRTTWAVKJ-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-fluoro-3-(trifluoromethoxy)benzoyl fluoride
CID 88701433
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one (CID 134619087) is 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1cccc(OC(F)(F)F)c1F.
What is the InChIKey of 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is BJYQGMRTTWAVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O2/c1-5(11)9(16)6-3-2-4-7(8(6)12)17-10(13,14)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 315.06 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134619087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).