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

C11H11BrF2O2 — CID 135743391

IUPAC2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)Br)ccc1OC(F)F
InChIInChI=1S/C11H11BrF2O2/c1-6-5-8(10(15)7(2)12)3-4-9(6)16-11(13)14/h3-5,7,11H,1-2H3
InChIKeyCGZUNNPXAALSNT-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.56
Rot. Bonds4

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

2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one (PubChem CID 135743391) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
PubChem CID135743391
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)Br)ccc1OC(F)F
InChIInChI=1S/C11H11BrF2O2/c1-6-5-8(10(15)7(2)12)3-4-9(6)16-11(13)14/h3-5,7,11H,1-2H3
InChIKeyCGZUNNPXAALSNT-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.56
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

2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
1,4-bis(difluoromethoxy)-2-methylbenzene
CID 71140593
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
CID 82254707
4-(2-bromopropanoyl)-2-methylbenzaldehyde
CID 130851553
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130882854

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one (CID 135743391) is 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one is Cc1cc(C(=O)C(C)Br)ccc1OC(F)F.
What is the InChIKey of 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one?
The InChIKey is CGZUNNPXAALSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-6-5-8(10(15)7(2)12)3-4-9(6)16-11(13)14/h3-5,7,11H,1-2H3.
What are the key properties of 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one?
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one has a molecular weight of 293.11 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one is sourced from PubChem (CID 135743391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).