1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone

C10H9BrF2O2 — CID 131569733

IUPAC1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
SMILESCOc1c(Br)cc(C(F)F)cc1C(C)=O
InChIInChI=1S/C10H9BrF2O2/c1-5(14)7-3-6(10(12)13)4-8(11)9(7)15-2/h3-4,10H,1-2H3
InChIKeyPGAITAHZIUGTGR-UHFFFAOYSA-N
MW279.08 g/mol
LogP3.60
Rot. Bonds3

About 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone

1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone (PubChem CID 131569733) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
PubChem CID131569733
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
SMILESCOc1c(Br)cc(C(F)F)cc1C(C)=O
InChIInChI=1S/C10H9BrF2O2/c1-5(14)7-3-6(10(12)13)4-8(11)9(7)15-2/h3-4,10H,1-2H3
InChIKeyPGAITAHZIUGTGR-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-5-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573369
1-(5-bromo-3-fluoro-2,4-dimethoxyphenyl)ethanone
CID 84714598
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322
1-[5-bromo-3-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131568665
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
CID 131590701
1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
CID 171032479
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
1-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83903503
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone (CID 131569733) is 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone is COc1c(Br)cc(C(F)F)cc1C(C)=O.
What is the InChIKey of 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone?
The InChIKey is PGAITAHZIUGTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-5(14)7-3-6(10(12)13)4-8(11)9(7)15-2/h3-4,10H,1-2H3.
What are the key properties of 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone?
1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone has a molecular weight of 279.08 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone is sourced from PubChem (CID 131569733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).