1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one

C11H8ClF5O2S — CID 170836532

IUPAC1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1cccc(SC(F)(F)F)c1OC(F)F
InChIInChI=1S/C11H8ClF5O2S/c12-5-7(18)4-6-2-1-3-8(20-11(15,16)17)9(6)19-10(13)14/h1-3,10H,4-5H2
InChIKeyRCCWKAHSKVMYGI-UHFFFAOYSA-N
MW334.69 g/mol
LogP4.25
Rot. Bonds6

About 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170836532) has the molecular formula C11H8ClF5O2S and a molecular weight of 334.69 g/mol. Its IUPAC name is 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170836532
Molecular FormulaC11H8ClF5O2S
Molecular Weight334.69 g/mol
Exact Mass333.99
IUPAC Name1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1cccc(SC(F)(F)F)c1OC(F)F
InChIInChI=1S/C11H8ClF5O2S/c12-5-7(18)4-6-2-1-3-8(20-11(15,16)17)9(6)19-10(13)14/h1-3,10H,4-5H2
InChIKeyRCCWKAHSKVMYGI-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 54.25
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-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
CID 170836598
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-chloro-3-[3-(difluoromethoxy)-2-sulfanylphenyl]propan-2-one
CID 170836749
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640944
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170836532) is 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CCl)Cc1cccc(SC(F)(F)F)c1OC(F)F.
What is the InChIKey of 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is RCCWKAHSKVMYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O2S/c12-5-7(18)4-6-2-1-3-8(20-11(15,16)17)9(6)19-10(13)14/h1-3,10H,4-5H2.
What are the key properties of 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 334.69 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170836532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).