1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene

C11H7F9S — CID 135743105

IUPAC1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
SMILESCCc1ccc(SC(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H7F9S/c1-2-5-3-4-6(21-11(18,19)20)8(10(15,16)17)7(5)9(12,13)14/h3-4H,2H2,1H3
InChIKeyHUHKIFTWHCTHGB-UHFFFAOYSA-N
MW342.23 g/mol
LogP5.90
Rot. Bonds2

About 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene

1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene (PubChem CID 135743105) has the molecular formula C11H7F9S and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
PubChem CID135743105
Molecular FormulaC11H7F9S
Molecular Weight342.23 g/mol
Exact Mass342.01
IUPAC Name1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
SMILESCCc1ccc(SC(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H7F9S/c1-2-5-3-4-6(21-11(18,19)20)8(10(15,16)17)7(5)9(12,13)14/h3-4H,2H2,1H3
InChIKeyHUHKIFTWHCTHGB-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
CID 135742827
[4-ethyl-2,3-bis(trifluoromethyl)phenyl]methanol
CID 134638791
3-ethyl-4-(trifluoromethylsulfanyl)phenol
CID 170571961
1,3-diethyl-2-(trifluoromethyl)benzene
CID 91552460
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
1-ethyl-2,4-bis(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
CID 135743070
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
4-ethyl-2,3-bis(trifluoromethyl)benzenesulfonamide
CID 118848904
2-fluoro-1,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
CID 166641352
4-ethyl-2,3-bis(trifluoromethyl)pyridine
CID 133094685
2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
CID 87943112
4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride
CID 68821424

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene (CID 135743105) is 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene is CCc1ccc(SC(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is HUHKIFTWHCTHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9S/c1-2-5-3-4-6(21-11(18,19)20)8(10(15,16)17)7(5)9(12,13)14/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene?
1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 342.23 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 135743105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).