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

C11H8BrF5O2 — CID 134625137

IUPAC3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H8BrF5O2/c12-4-3-8(18)7-2-1-6(11(15,16)17)5-9(7)19-10(13)14/h1-2,5,10H,3-4H2
InChIKeyIKCPCZWLWCILSR-UHFFFAOYSA-N
MW347.08 g/mol
LogP4.27
Rot. Bonds5

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

3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134625137) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134625137
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H8BrF5O2/c12-4-3-8(18)7-2-1-6(11(15,16)17)5-9(7)19-10(13)14/h1-2,5,10H,3-4H2
InChIKeyIKCPCZWLWCILSR-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
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
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one (CID 134625137) is 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCBr)c1ccc(C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is IKCPCZWLWCILSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c12-4-3-8(18)7-2-1-6(11(15,16)17)5-9(7)19-10(13)14/h1-2,5,10H,3-4H2.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 347.08 g/mol, XLogP of 4.27, 5 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-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134625137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).