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

C11H9BrF4O2 — CID 134624892

IUPAC1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(OC(F)F)c(C(F)F)c1
InChIInChI=1S/C11H9BrF4O2/c12-5-7(17)3-6-1-2-9(18-11(15)16)8(4-6)10(13)14/h1-2,4,10-11H,3,5H2
InChIKeyNQGSRRZXTJYNDZ-UHFFFAOYSA-N
MW329.09 g/mol
LogP3.73
Rot. Bonds6

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

1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one (PubChem CID 134624892) has the molecular formula C11H9BrF4O2 and a molecular weight of 329.09 g/mol. Its IUPAC name is 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
PubChem CID134624892
Molecular FormulaC11H9BrF4O2
Molecular Weight329.09 g/mol
Exact Mass327.97
IUPAC Name1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(OC(F)F)c(C(F)F)c1
InChIInChI=1S/C11H9BrF4O2/c12-5-7(17)3-6-1-2-9(18-11(15)16)8(4-6)10(13)14/h1-2,4,10-11H,3,5H2
InChIKeyNQGSRRZXTJYNDZ-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 53.73
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-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
CID 134616094
1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
CID 166641260
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one (CID 134624892) is 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1ccc(OC(F)F)c(C(F)F)c1.
What is the InChIKey of 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one?
The InChIKey is NQGSRRZXTJYNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O2/c12-5-7(17)3-6-1-2-9(18-11(15)16)8(4-6)10(13)14/h1-2,4,10-11H,3,5H2.
What are the key properties of 1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one?
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one has a molecular weight of 329.09 g/mol, XLogP of 3.73, 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-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134624892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).