1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

C11H9F5O2S — CID 166640675

IUPAC1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(SC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C11H9F5O2S/c1-6(17)4-7-5-8(19-11(14,15)16)2-3-9(7)18-10(12)13/h2-3,5,10H,4H2,1H3
InChIKeyIHYZRQMFQGPHTO-UHFFFAOYSA-N
MW300.25 g/mol
LogP4.03
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640675) has the molecular formula C11H9F5O2S and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640675
Molecular FormulaC11H9F5O2S
Molecular Weight300.25 g/mol
Exact Mass300.02
IUPAC Name1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(SC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C11H9F5O2S/c1-6(17)4-7-5-8(19-11(14,15)16)2-3-9(7)18-10(12)13/h2-3,5,10H,4H2,1H3
InChIKeyIHYZRQMFQGPHTO-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
CID 118801726
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070
1-[4-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118835915
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641452
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
CID 118808954
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-[2-(difluoromethoxy)-6-iodophenyl]propan-2-one
CID 118818764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640675) is 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)Cc1cc(SC(F)(F)F)ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is IHYZRQMFQGPHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2S/c1-6(17)4-7-5-8(19-11(14,15)16)2-3-9(7)18-10(12)13/h2-3,5,10H,4H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 300.25 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).