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

C12H13BrF2O — CID 134618608

IUPAC2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
SMILESCCc1cccc(C(=O)C(C)Br)c1C(F)F
InChIInChI=1S/C12H13BrF2O/c1-3-8-5-4-6-9(10(8)12(14)15)11(16)7(2)13/h4-7,12H,3H2,1-2H3
InChIKeyUBXZYMHEDUUWFD-UHFFFAOYSA-N
MW291.14 g/mol
LogP4.15
Rot. Bonds4

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

2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one (PubChem CID 134618608) has the molecular formula C12H13BrF2O and a molecular weight of 291.14 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
PubChem CID134618608
Molecular FormulaC12H13BrF2O
Molecular Weight291.14 g/mol
Exact Mass290.01
IUPAC Name2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
SMILESCCc1cccc(C(=O)C(C)Br)c1C(F)F
InChIInChI=1S/C12H13BrF2O/c1-3-8-5-4-6-9(10(8)12(14)15)11(16)7(2)13/h4-7,12H,3H2,1-2H3
InChIKeyUBXZYMHEDUUWFD-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
CID 131327707
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855
2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
CID 134618580
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde
CID 170838184
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one (CID 134618608) is 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one is CCc1cccc(C(=O)C(C)Br)c1C(F)F.
What is the InChIKey of 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one?
The InChIKey is UBXZYMHEDUUWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-3-8-5-4-6-9(10(8)12(14)15)11(16)7(2)13/h4-7,12H,3H2,1-2H3.
What are the key properties of 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one?
2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one has a molecular weight of 291.14 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one is sourced from PubChem (CID 134618608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).