1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene

C12H13F5OS — CID 16655534

IUPAC1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene
SMILESCCCSc1c(OCC(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H13F5OS/c1-2-6-19-11-8(12(15,16)17)4-3-5-9(11)18-7-10(13)14/h3-5,10H,2,6-7H2,1H3
InChIKeyKHCLPXVISYZCKK-UHFFFAOYSA-N
MW300.29 g/mol
LogP4.85
Rot. Bonds6

About 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene

1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene (PubChem CID 16655534) has the molecular formula C12H13F5OS and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene
PubChem CID16655534
Molecular FormulaC12H13F5OS
Molecular Weight300.29 g/mol
Exact Mass300.06
IUPAC Name1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene
SMILESCCCSc1c(OCC(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H13F5OS/c1-2-6-19-11-8(12(15,16)17)4-3-5-9(11)18-7-10(13)14/h3-5,10H,2,6-7H2,1H3
InChIKeyKHCLPXVISYZCKK-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene (CID 16655534) is 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene is CCCSc1c(OCC(F)F)cccc1C(F)(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene?
The InChIKey is KHCLPXVISYZCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5OS/c1-2-6-19-11-8(12(15,16)17)4-3-5-9(11)18-7-10(13)14/h3-5,10H,2,6-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene?
1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene has a molecular weight of 300.29 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-2-propylsulfanyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 16655534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).