2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene

C12H14F6O2S — CID 145344251

IUPAC2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
SMILESCc1sc(C)c(OCCC(F)(F)F)c1OCCC(F)(F)F
InChIInChI=1S/C12H14F6O2S/c1-7-9(19-5-3-11(13,14)15)10(8(2)21-7)20-6-4-12(16,17)18/h3-6H2,1-2H3
InChIKeyJEFKSTFJCSNIPY-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.03
Rot. Bonds6

About 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene

2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene (PubChem CID 145344251) has the molecular formula C12H14F6O2S and a molecular weight of 336.30 g/mol. Its IUPAC name is 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene.

Molecular Properties

Compound Name2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
PubChem CID145344251
Molecular FormulaC12H14F6O2S
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Name2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
SMILESCc1sc(C)c(OCCC(F)(F)F)c1OCCC(F)(F)F
InChIInChI=1S/C12H14F6O2S/c1-7-9(19-5-3-11(13,14)15)10(8(2)21-7)20-6-4-12(16,17)18/h3-6H2,1-2H3
InChIKeyJEFKSTFJCSNIPY-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 134969073
5,7-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716605
(3,4-Dibutoxy-5-methylthiophen-2-yl)-trimethylsilane
CID 59664288
5-Ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68087843
3,4-Dimethoxy-2-(trifluoromethyl)thiophene
CID 91394201
2,5-Dimethyl-3-(3,3,3-trifluoropropoxy)thiophene
CID 130182357
3,3-Difluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 130182524
(3-Fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane
CID 130182634
5,7-Dimethyl-3-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 145344236
3,3-Difluoro-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 145767323
6,8-Dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 157274997
3-(4,4,6,6,8,8,8-Heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 158794557

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene?
The IUPAC name of 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene (CID 145344251) is 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene.
What is the SMILES notation for 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene?
The canonical SMILES for 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene is Cc1sc(C)c(OCCC(F)(F)F)c1OCCC(F)(F)F.
What is the InChIKey of 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene?
The InChIKey is JEFKSTFJCSNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2S/c1-7-9(19-5-3-11(13,14)15)10(8(2)21-7)20-6-4-12(16,17)18/h3-6H2,1-2H3.
What are the key properties of 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene?
2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene has a molecular weight of 336.30 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene is sourced from PubChem (CID 145344251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).