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

C11H10BrClF2O2 — CID 134624879

IUPAC1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(CCl)c(OC(F)F)c1
InChIInChI=1S/C11H10BrClF2O2/c12-5-9(16)3-7-1-2-8(6-13)10(4-7)17-11(14)15/h1-2,4,11H,3,5-6H2
InChIKeyDSBKBHPCGMTPTL-UHFFFAOYSA-N
MW327.55 g/mol
LogP3.53
Rot. Bonds6

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

1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one (PubChem CID 134624879) has the molecular formula C11H10BrClF2O2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
PubChem CID134624879
Molecular FormulaC11H10BrClF2O2
Molecular Weight327.55 g/mol
Exact Mass325.95
IUPAC Name1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(CCl)c(OC(F)F)c1
InChIInChI=1S/C11H10BrClF2O2/c12-5-9(16)3-7-1-2-8(6-13)10(4-7)17-11(14)15/h1-2,4,11H,3,5-6H2
InChIKeyDSBKBHPCGMTPTL-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
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-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
CID 166641260
1-bromo-3-[3-chloro-4-(fluoromethoxy)phenyl]propan-2-one
CID 134616533
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
1-chloro-3-[2-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 170836550
1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
2-[4-chloro-3-(difluoromethoxy)phenyl]acetate
CID 131738240

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one (CID 134624879) is 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one is O=C(CBr)Cc1ccc(CCl)c(OC(F)F)c1.
What is the InChIKey of 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one?
The InChIKey is DSBKBHPCGMTPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF2O2/c12-5-9(16)3-7-1-2-8(6-13)10(4-7)17-11(14)15/h1-2,4,11H,3,5-6H2.
What are the key properties of 1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one?
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one has a molecular weight of 327.55 g/mol, XLogP of 3.53, 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-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134624879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).