4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one

C11H11BrF2O3 — CID 158454999

IUPAC4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one
SMILESCOc1cc(C(F)(F)C(O)C(C)=O)ccc1Br
InChIInChI=1S/C11H11BrF2O3/c1-6(15)10(16)11(13,14)7-3-4-8(12)9(5-7)17-2/h3-5,10,16H,1-2H3
InChIKeySNRVBXDJUGRLMR-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.50
Rot. Bonds4

About 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one

4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one (PubChem CID 158454999) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one
PubChem CID158454999
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one
SMILESCOc1cc(C(F)(F)C(O)C(C)=O)ccc1Br
InChIInChI=1S/C11H11BrF2O3/c1-6(15)10(16)11(13,14)7-3-4-8(12)9(5-7)17-2/h3-5,10,16H,1-2H3
InChIKeySNRVBXDJUGRLMR-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-1,1-difluoropropan-2-amine
CID 116839256
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 171368036
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
CID 146010926
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one?
The IUPAC name of 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one (CID 158454999) is 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one.
What is the SMILES notation for 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one?
The canonical SMILES for 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one is COc1cc(C(F)(F)C(O)C(C)=O)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one?
The InChIKey is SNRVBXDJUGRLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-6(15)10(16)11(13,14)7-3-4-8(12)9(5-7)17-2/h3-5,10,16H,1-2H3.
What are the key properties of 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one?
4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one has a molecular weight of 309.11 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methoxyphenyl)-4,4-difluoro-3-hydroxybutan-2-one is sourced from PubChem (CID 158454999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).