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

C11H8BrF5O2 — CID 134616694

IUPAC1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H8BrF5O2/c12-5-8(18)3-6-1-2-7(10(13)14)4-9(6)19-11(15,16)17/h1-2,4,10H,3,5H2
InChIKeyHNQKOSMWUUSJKM-UHFFFAOYSA-N
MW347.08 g/mol
LogP4.03
Rot. Bonds5

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

1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134616694) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134616694
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H8BrF5O2/c12-5-8(18)3-6-1-2-7(10(13)14)4-9(6)19-11(15,16)17/h1-2,4,10H,3,5H2
InChIKeyHNQKOSMWUUSJKM-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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

methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
1-bromo-3-[4-(chloromethyl)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one (CID 134616694) is 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one is O=C(CBr)Cc1ccc(C(F)F)cc1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is HNQKOSMWUUSJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c12-5-8(18)3-6-1-2-7(10(13)14)4-9(6)19-11(15,16)17/h1-2,4,10H,3,5H2.
What are the key properties of 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 347.08 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134616694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).