1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one

C10H7BrF4O2 — CID 134615787

IUPAC1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF4O2/c1-5(16)9(11)8-6(12)3-2-4-7(8)17-10(13,14)15/h2-4,9H,1H3
InChIKeyCCVOCMFDXFNZQQ-UHFFFAOYSA-N
MW315.06 g/mol
LogP3.75
Rot. Bonds3

About 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134615787) has the molecular formula C10H7BrF4O2 and a molecular weight of 315.06 g/mol. Its IUPAC name is 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134615787
Molecular FormulaC10H7BrF4O2
Molecular Weight315.06 g/mol
Exact Mass313.96
IUPAC Name1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF4O2/c1-5(16)9(11)8-6(12)3-2-4-7(8)17-10(13,14)15/h2-4,9H,1H3
InChIKeyCCVOCMFDXFNZQQ-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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

1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
CID 134615723
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-(2-hydroxy-6-methoxyphenyl)propan-2-one
CID 131010068
S-[2-(trifluoromethoxy)phenyl] ethanethioate
CID 125471117
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one (CID 134615787) is 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Br)c1c(F)cccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is CCVOCMFDXFNZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O2/c1-5(16)9(11)8-6(12)3-2-4-7(8)17-10(13,14)15/h2-4,9H,1H3.
What are the key properties of 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 315.06 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134615787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).