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

C11H11BrF2O — CID 134616711

IUPAC1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
SMILESCc1cc(CC(=O)CBr)ccc1C(F)F
InChIInChI=1S/C11H11BrF2O/c1-7-4-8(5-9(15)6-12)2-3-10(7)11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyULYOQKOICIGXGG-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.44
Rot. Bonds4

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

1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one (PubChem CID 134616711) has the molecular formula C11H11BrF2O and a molecular weight of 277.11 g/mol. Its IUPAC name is 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
PubChem CID134616711
Molecular FormulaC11H11BrF2O
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
SMILESCc1cc(CC(=O)CBr)ccc1C(F)F
InChIInChI=1S/C11H11BrF2O/c1-7-4-8(5-9(15)6-12)2-3-10(7)11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyULYOQKOICIGXGG-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.44
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-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786
1-bromo-3-[2-(difluoromethyl)-4-methylphenyl]propan-2-one
CID 134616126
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
CID 134616133
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
CID 131401684
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
1-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one (CID 134616711) is 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one is Cc1cc(CC(=O)CBr)ccc1C(F)F.
What is the InChIKey of 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one?
The InChIKey is ULYOQKOICIGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O/c1-7-4-8(5-9(15)6-12)2-3-10(7)11(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one?
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one has a molecular weight of 277.11 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one is sourced from PubChem (CID 134616711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).