2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one

C12H13BrF2O2 — CID 134618617

IUPAC2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
SMILESCCOc1ccc(C(F)F)c(C(=O)C(C)Br)c1
InChIInChI=1S/C12H13BrF2O2/c1-3-17-8-4-5-9(12(14)15)10(6-8)11(16)7(2)13/h4-7,12H,3H2,1-2H3
InChIKeySLZBAMJLIWKQQQ-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.99
Rot. Bonds5

About 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one

2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one (PubChem CID 134618617) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
PubChem CID134618617
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
SMILESCCOc1ccc(C(F)F)c(C(=O)C(C)Br)c1
InChIInChI=1S/C12H13BrF2O2/c1-3-17-8-4-5-9(12(14)15)10(6-8)11(16)7(2)13/h4-7,12H,3H2,1-2H3
InChIKeySLZBAMJLIWKQQQ-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134645403
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863
2-(1-bromoethyl)-4-ethoxybenzoic acid
CID 175301760
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one
CID 83988127
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
[2-(difluoromethyl)-5-ethoxyphenyl]hydrazine
CID 118848593
2-bromo-N-(4-ethoxy-2-methylphenyl)propanamide
CID 107904117

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one (CID 134618617) is 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one is CCOc1ccc(C(F)F)c(C(=O)C(C)Br)c1.
What is the InChIKey of 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
The InChIKey is SLZBAMJLIWKQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-3-17-8-4-5-9(12(14)15)10(6-8)11(16)7(2)13/h4-7,12H,3H2,1-2H3.
What are the key properties of 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one has a molecular weight of 307.13 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one is sourced from PubChem (CID 134618617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).