3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene

C9H8F4S — CID 130896820

IUPAC3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(SC(F)(F)F)c(F)c1C
InChIInChI=1S/C9H8F4S/c1-5-3-4-7(8(10)6(5)2)14-9(11,12)13/h3-4H,1-2H3
InChIKeyWKBDDJZOGQFJIN-UHFFFAOYSA-N
MW224.22 g/mol
LogP4.05
Rot. Bonds1

About 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene

3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 130896820) has the molecular formula C9H8F4S and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID130896820
Molecular FormulaC9H8F4S
Molecular Weight224.22 g/mol
Exact Mass224.03
IUPAC Name3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(SC(F)(F)F)c(F)c1C
InChIInChI=1S/C9H8F4S/c1-5-3-4-7(8(10)6(5)2)14-9(11,12)13/h3-4H,1-2H3
InChIKeyWKBDDJZOGQFJIN-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)benzene
CID 118824763
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487
1,2-difluoro-4-methyl-5-(trifluoromethylsulfanyl)benzene
CID 118805699
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene
CID 169074172
2,4-dimethyl-1-(trifluoromethylsulfanyl)benzene;ethane
CID 143231440
4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
CID 151565687
1-(difluoromethoxy)-2,3-difluoro-4-(trifluoromethylsulfanyl)benzene
CID 166641332
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
2-methyl-3-(trifluoromethylsulfanyl)phenol
CID 151763665
2-(difluoromethoxy)-1,3-difluoro-4-(trifluoromethylsulfanyl)benzene
CID 166641295
2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol
CID 135080191

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene (CID 130896820) is 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene is Cc1ccc(SC(F)(F)F)c(F)c1C.
What is the InChIKey of 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is WKBDDJZOGQFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4S/c1-5-3-4-7(8(10)6(5)2)14-9(11,12)13/h3-4H,1-2H3.
What are the key properties of 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene?
3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 224.22 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 130896820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).