3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one

C11H10BrClF2O2 — CID 134624329

IUPAC3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1CCl
InChIInChI=1S/C11H10BrClF2O2/c12-4-3-10(16)9-5-8(17-11(14)15)2-1-7(9)6-13/h1-2,5,11H,3-4,6H2
InChIKeyVQPJUCUOKYMMBH-UHFFFAOYSA-N
MW327.55 g/mol
LogP3.99
Rot. Bonds6

About 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one

3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 134624329) has the molecular formula C11H10BrClF2O2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one
PubChem CID134624329
Molecular FormulaC11H10BrClF2O2
Molecular Weight327.55 g/mol
Exact Mass325.95
IUPAC Name3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1CCl
InChIInChI=1S/C11H10BrClF2O2/c12-4-3-10(16)9-5-8(17-11(14)15)2-1-7(9)6-13/h1-2,5,11H,3-4,6H2
InChIKeyVQPJUCUOKYMMBH-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 53.99
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-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
5-(difluoromethoxy)-2-(2-hydroxyethyl)benzamide
CID 173469692
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one (CID 134624329) is 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one is O=C(CCBr)c1cc(OC(F)F)ccc1CCl.
What is the InChIKey of 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is VQPJUCUOKYMMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF2O2/c12-4-3-10(16)9-5-8(17-11(14)15)2-1-7(9)6-13/h1-2,5,11H,3-4,6H2.
What are the key properties of 3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one?
3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 327.55 g/mol, XLogP of 3.99, 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-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).