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

C11H8BrF5O2 — CID 134616428

IUPAC1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(OC(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8BrF5O2/c12-5-8(18)2-6-1-7(11(15,16)17)4-9(3-6)19-10(13)14/h1,3-4,10H,2,5H2
InChIKeyUMQKPQQIEPBQCJ-UHFFFAOYSA-N
MW347.08 g/mol
LogP3.81
Rot. Bonds5

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

1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134616428) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134616428
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(OC(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8BrF5O2/c12-5-8(18)2-6-1-7(11(15,16)17)4-9(3-6)19-10(13)14/h1,3-4,10H,2,5H2
InChIKeyUMQKPQQIEPBQCJ-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 53.81
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-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616458
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
3-(difluoromethoxy)-5-(trifluoromethyl)benzamide
CID 175797774
1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408
1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
1-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one (CID 134616428) is 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(OC(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is UMQKPQQIEPBQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c12-5-8(18)2-6-1-7(11(15,16)17)4-9(3-6)19-10(13)14/h1,3-4,10H,2,5H2.
What are the key properties of 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 347.08 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).