1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one

C10H8BrF3O — CID 134616133

IUPAC1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(F)ccc1C(F)F
InChIInChI=1S/C10H8BrF3O/c11-5-8(15)4-6-3-7(12)1-2-9(6)10(13)14/h1-3,10H,4-5H2
InChIKeyFDPCQEBCLQUGCD-UHFFFAOYSA-N
MW281.07 g/mol
LogP3.27
Rot. Bonds4

About 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one

1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one (PubChem CID 134616133) has the molecular formula C10H8BrF3O and a molecular weight of 281.07 g/mol. Its IUPAC name is 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
PubChem CID134616133
Molecular FormulaC10H8BrF3O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(F)ccc1C(F)F
InChIInChI=1S/C10H8BrF3O/c11-5-8(15)4-6-3-7(12)1-2-9(6)10(13)14/h1-3,10H,4-5H2
InChIKeyFDPCQEBCLQUGCD-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
CID 130852101
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
1-bromo-3-[2-(difluoromethyl)-4-methylphenyl]propan-2-one
CID 134616126
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene
CID 138484081
1-bromo-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131093105
1-bromo-3-[3-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616445
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one (CID 134616133) is 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one is O=C(CBr)Cc1cc(F)ccc1C(F)F.
What is the InChIKey of 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one?
The InChIKey is FDPCQEBCLQUGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O/c11-5-8(15)4-6-3-7(12)1-2-9(6)10(13)14/h1-3,10H,4-5H2.
What are the key properties of 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one?
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one has a molecular weight of 281.07 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one is sourced from PubChem (CID 134616133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).