2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone

C10H6BrF5O2 — CID 146009299

IUPAC2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)C(F)(F)Br
InChIInChI=1S/C10H6BrF5O2/c1-18-7-3-2-5(10(14,15)16)4-6(7)8(17)9(11,12)13/h2-4H,1H3
InChIKeyHHLZXMNBSWWLKL-UHFFFAOYSA-N
MW333.05 g/mol
LogP3.88
Rot. Bonds3

About 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone

2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 146009299) has the molecular formula C10H6BrF5O2 and a molecular weight of 333.05 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
PubChem CID146009299
Molecular FormulaC10H6BrF5O2
Molecular Weight333.05 g/mol
Exact Mass331.95
IUPAC Name2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)C(F)(F)Br
InChIInChI=1S/C10H6BrF5O2/c1-18-7-3-2-5(10(14,15)16)4-6(7)8(17)9(11,12)13/h2-4H,1H3
InChIKeyHHLZXMNBSWWLKL-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 53.88
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-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 146006289
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
N,N-diethyl-2-methoxy-5-(trifluoromethyl)benzamide
CID 164894117
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone (CID 146009299) is 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone is COc1ccc(C(F)(F)F)cc1C(=O)C(F)(F)Br.
What is the InChIKey of 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HHLZXMNBSWWLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O2/c1-18-7-3-2-5(10(14,15)16)4-6(7)8(17)9(11,12)13/h2-4H,1H3.
What are the key properties of 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone?
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 333.05 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 146009299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).