1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone

C11H11BrF2O2 — CID 171001122

IUPAC1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(Br)c1C(F)F
InChIInChI=1S/C11H11BrF2O2/c1-3-16-9-5-7(6(2)15)4-8(12)10(9)11(13)14/h4-5,11H,3H2,1-2H3
InChIKeyVRWZBCMPRIHJOH-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.99
Rot. Bonds4

About 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone

1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone (PubChem CID 171001122) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
PubChem CID171001122
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(Br)c1C(F)F
InChIInChI=1S/C11H11BrF2O2/c1-3-16-9-5-7(6(2)15)4-8(12)10(9)11(13)14/h4-5,11H,3H2,1-2H3
InChIKeyVRWZBCMPRIHJOH-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
1-(3-bromo-5-ethoxy-4-fluorophenyl)ethanone
CID 171000856
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171028104
1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
CID 155595614
1-[3-bromo-2-(difluoromethyl)-4-ethoxyphenyl]ethanone
CID 171001079
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone
CID 171001234
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
1-[6-chloro-2-(difluoromethyl)-3-ethoxyphenyl]ethanone
CID 171002747
1-[4-(difluoromethyl)-3-ethyl-5-methylphenyl]ethanone
CID 131626156

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone (CID 171001122) is 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone is CCOc1cc(C(C)=O)cc(Br)c1C(F)F.
What is the InChIKey of 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone?
The InChIKey is VRWZBCMPRIHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-3-16-9-5-7(6(2)15)4-8(12)10(9)11(13)14/h4-5,11H,3H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone?
1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone has a molecular weight of 293.11 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone is sourced from PubChem (CID 171001122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).