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

C11H11BrF2O — CID 131294022

IUPAC1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(C(F)F)cc1C
InChIInChI=1S/C11H11BrF2O/c1-6-5-8(11(13)14)3-4-9(6)10(12)7(2)15/h3-5,10-11H,1-2H3
InChIKeyJNMINASIHALXKU-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.96
Rot. Bonds3

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

1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one (PubChem CID 131294022) has the molecular formula C11H11BrF2O and a molecular weight of 277.11 g/mol. Its IUPAC name is 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
PubChem CID131294022
Molecular FormulaC11H11BrF2O
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(C(F)F)cc1C
InChIInChI=1S/C11H11BrF2O/c1-6-5-8(11(13)14)3-4-9(6)10(12)7(2)15/h3-5,10-11H,1-2H3
InChIKeyJNMINASIHALXKU-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.96
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-1-[5-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394364
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one
CID 116859807
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131061546
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
1-chloro-1-[4-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394353
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344
1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
CID 131584654
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one (CID 131294022) is 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one is CC(=O)C(Br)c1ccc(C(F)F)cc1C.
What is the InChIKey of 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one?
The InChIKey is JNMINASIHALXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O/c1-6-5-8(11(13)14)3-4-9(6)10(12)7(2)15/h3-5,10-11H,1-2H3.
What are the key properties of 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one?
1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one has a molecular weight of 277.11 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one is sourced from PubChem (CID 131294022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).