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

C11H11BrF2OS — CID 131411578

IUPAC1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
SMILESCSc1ccc(C(F)F)c(C(Br)C(C)=O)c1
InChIInChI=1S/C11H11BrF2OS/c1-6(15)10(12)9-5-7(16-2)3-4-8(9)11(13)14/h3-5,10-11H,1-2H3
InChIKeyVPAFUZUQIOSJTF-UHFFFAOYSA-N
MW309.18 g/mol
LogP4.37
Rot. Bonds4

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

1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one (PubChem CID 131411578) has the molecular formula C11H11BrF2OS and a molecular weight of 309.18 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
PubChem CID131411578
Molecular FormulaC11H11BrF2OS
Molecular Weight309.18 g/mol
Exact Mass307.97
IUPAC Name1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
SMILESCSc1ccc(C(F)F)c(C(Br)C(C)=O)c1
InChIInChI=1S/C11H11BrF2OS/c1-6(15)10(12)9-5-7(16-2)3-4-8(9)11(13)14/h3-5,10-11H,1-2H3
InChIKeyVPAFUZUQIOSJTF-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 54.37
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

1-(2-amino-5-methylsulfanylphenyl)-1-bromopropan-2-one
CID 130788193
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
CID 131588263
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
CID 170837148
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131061546
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
CID 131294022
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one (CID 131411578) is 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one is CSc1ccc(C(F)F)c(C(Br)C(C)=O)c1.
What is the InChIKey of 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one?
The InChIKey is VPAFUZUQIOSJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2OS/c1-6(15)10(12)9-5-7(16-2)3-4-8(9)11(13)14/h3-5,10-11H,1-2H3.
What are the key properties of 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one?
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one has a molecular weight of 309.18 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one is sourced from PubChem (CID 131411578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).