1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

C11H7ClF6O2S — CID 166640531

IUPAC1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H7ClF6O2S/c1-5(19)9(12)7-3-2-6(21-11(16,17)18)4-8(7)20-10(13,14)15/h2-4,9H,1H3
InChIKeyXLRDDIPEGUPDHT-UHFFFAOYSA-N
MW352.68 g/mol
LogP5.07
Rot. Bonds4

About 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640531) has the molecular formula C11H7ClF6O2S and a molecular weight of 352.68 g/mol. Its IUPAC name is 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640531
Molecular FormulaC11H7ClF6O2S
Molecular Weight352.68 g/mol
Exact Mass351.98
IUPAC Name1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H7ClF6O2S/c1-5(19)9(12)7-3-2-6(21-11(16,17)18)4-8(7)20-10(13,14)15/h2-4,9H,1H3
InChIKeyXLRDDIPEGUPDHT-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.68
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641078
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640938
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640531) is 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is XLRDDIPEGUPDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6O2S/c1-5(19)9(12)7-3-2-6(21-11(16,17)18)4-8(7)20-10(13,14)15/h2-4,9H,1H3.
What are the key properties of 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 352.68 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).