1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one

C12H13BrF2O2 — CID 134616696

IUPAC1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
SMILESCCOc1cc(C(F)F)ccc1CC(=O)CBr
InChIInChI=1S/C12H13BrF2O2/c1-2-17-11-6-9(12(14)15)4-3-8(11)5-10(16)7-13/h3-4,6,12H,2,5,7H2,1H3
InChIKeyFWUHXUDKDKRINI-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.53
Rot. Bonds6

About 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one

1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one (PubChem CID 134616696) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
PubChem CID134616696
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
SMILESCCOc1cc(C(F)F)ccc1CC(=O)CBr
InChIInChI=1S/C12H13BrF2O2/c1-2-17-11-6-9(12(14)15)4-3-8(11)5-10(16)7-13/h3-4,6,12H,2,5,7H2,1H3
InChIKeyFWUHXUDKDKRINI-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.53
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-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
1-bromo-3-[2-(difluoromethyl)-4-methylphenyl]propan-2-one
CID 134616126
1-bromo-3-[4-bromo-2-(fluoromethoxy)phenyl]propan-2-one
CID 166641962
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one (CID 134616696) is 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one is CCOc1cc(C(F)F)ccc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one?
The InChIKey is FWUHXUDKDKRINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-2-17-11-6-9(12(14)15)4-3-8(11)5-10(16)7-13/h3-4,6,12H,2,5,7H2,1H3.
What are the key properties of 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one?
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one has a molecular weight of 307.13 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one is sourced from PubChem (CID 134616696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).