1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one

C11H11BrF2O2 — CID 134616416

IUPAC1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one
SMILESCc1c(CC(=O)CBr)cccc1OC(F)F
InChIInChI=1S/C11H11BrF2O2/c1-7-8(5-9(15)6-12)3-2-4-10(7)16-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyRLKSWPGGPSTBHV-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.10
Rot. Bonds5

About 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one

1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one (PubChem CID 134616416) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one
PubChem CID134616416
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one
SMILESCc1c(CC(=O)CBr)cccc1OC(F)F
InChIInChI=1S/C11H11BrF2O2/c1-7-8(5-9(15)6-12)3-2-4-10(7)16-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyRLKSWPGGPSTBHV-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.10
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

1,3-bis(difluoromethoxy)-2-methylbenzene;ethane
CID 145191188
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
CID 134616094
2-bromo-1-[2-(bromomethyl)-6-(difluoromethoxy)phenyl]propan-1-one
CID 134618563
1-[3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 70867743
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
1-chloro-3-[3-(difluoromethoxy)-2-sulfanylphenyl]propan-2-one
CID 170836749
1-bromo-3-[3-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616445
1-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
1-[2-(difluoromethoxy)-6-methylphenyl]propan-2-one
CID 118835704

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one (CID 134616416) is 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one is Cc1c(CC(=O)CBr)cccc1OC(F)F.
What is the InChIKey of 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one?
The InChIKey is RLKSWPGGPSTBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-7-8(5-9(15)6-12)3-2-4-10(7)16-11(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one?
1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one has a molecular weight of 293.11 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one is sourced from PubChem (CID 134616416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).