3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one

C12H13BrF2O2 — CID 134624355

IUPAC3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
SMILESCCc1ccc(C(=O)CCBr)c(OC(F)F)c1
InChIInChI=1S/C12H13BrF2O2/c1-2-8-3-4-9(10(16)5-6-13)11(7-8)17-12(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyRPDLDRTZNNPYPG-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.82
Rot. Bonds6

About 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one

3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one (PubChem CID 134624355) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
PubChem CID134624355
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
SMILESCCc1ccc(C(=O)CCBr)c(OC(F)F)c1
InChIInChI=1S/C12H13BrF2O2/c1-2-8-3-4-9(10(16)5-6-13)11(7-8)17-12(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyRPDLDRTZNNPYPG-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
1,2-bis(difluoromethoxy)-4-ethylbenzene
CID 70298002
methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate
CID 134649354
1-[2-(difluoromethoxy)-4-sulfanylphenyl]propan-1-one
CID 118841301
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one (CID 134624355) is 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one is CCc1ccc(C(=O)CCBr)c(OC(F)F)c1.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one?
The InChIKey is RPDLDRTZNNPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-2-8-3-4-9(10(16)5-6-13)11(7-8)17-12(14)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one has a molecular weight of 307.13 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one is sourced from PubChem (CID 134624355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).