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

C11H11BrF2OS — CID 134618935

IUPAC2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCSc1cc(C(F)F)ccc1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2OS/c1-6(12)10(15)8-4-3-7(11(13)14)5-9(8)16-2/h3-6,11H,1-2H3
InChIKeyMJPDBEMULUXFSY-UHFFFAOYSA-N
MW309.18 g/mol
LogP4.31
Rot. Bonds4

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

2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one (PubChem CID 134618935) has the molecular formula C11H11BrF2OS and a molecular weight of 309.18 g/mol. Its IUPAC name is 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
PubChem CID134618935
Molecular FormulaC11H11BrF2OS
Molecular Weight309.18 g/mol
Exact Mass307.97
IUPAC Name2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCSc1cc(C(F)F)ccc1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2OS/c1-6(12)10(15)8-4-3-7(11(13)14)5-9(8)16-2/h3-6,11H,1-2H3
InChIKeyMJPDBEMULUXFSY-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 118826726
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 166641045
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
CID 170838047
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one (CID 134618935) is 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one is CSc1cc(C(F)F)ccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
The InChIKey is MJPDBEMULUXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2OS/c1-6(12)10(15)8-4-3-7(11(13)14)5-9(8)16-2/h3-6,11H,1-2H3.
What are the key properties of 2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one has a molecular weight of 309.18 g/mol, XLogP of 4.31, 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-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 134618935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).