2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene

C16H25F3O2S — CID 159797613

IUPAC2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene
SMILESCCCOc1c(C(C)C)sc(C(C)C)c1OCCC(F)(F)F
InChIInChI=1S/C16H25F3O2S/c1-6-8-20-12-13(21-9-7-16(17,18)19)15(11(4)5)22-14(12)10(2)3/h10-11H,6-9H2,1-5H3
InChIKeyDELBXJRTXFHYEF-UHFFFAOYSA-N
MW338.44 g/mol
LogP6.11
Rot. Bonds8

About 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene

2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene (PubChem CID 159797613) has the molecular formula C16H25F3O2S and a molecular weight of 338.44 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene
PubChem CID159797613
Molecular FormulaC16H25F3O2S
Molecular Weight338.44 g/mol
Exact Mass338.15
IUPAC Name2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene
SMILESCCCOc1c(C(C)C)sc(C(C)C)c1OCCC(F)(F)F
InChIInChI=1S/C16H25F3O2S/c1-6-8-20-12-13(21-9-7-16(17,18)19)15(11(4)5)22-14(12)10(2)3/h10-11H,6-9H2,1-5H3
InChIKeyDELBXJRTXFHYEF-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene
CID 59664281
3,3-Difluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 130182524
2,5-Ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene
CID 130269106
5,7-Dimethyl-3-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 145344236
2,5-Dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
CID 145344251
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
2-Tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene
CID 162606017
5-Tert-butyl-2-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene
CID 162618921
3,4-Di(2-ethylhexyloxy)-2,5-diethynylthiophene
CID 129866783
3,4-Di(2-ethylhexyloxy)-2,5-bis (3-methyl-3-hydroxybut-1-ynyl)thiophene
CID 129866898

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene?
The IUPAC name of 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene (CID 159797613) is 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene.
What is the SMILES notation for 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene?
The canonical SMILES for 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene is CCCOc1c(C(C)C)sc(C(C)C)c1OCCC(F)(F)F.
What is the InChIKey of 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene?
The InChIKey is DELBXJRTXFHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O2S/c1-6-8-20-12-13(21-9-7-16(17,18)19)15(11(4)5)22-14(12)10(2)3/h10-11H,6-9H2,1-5H3.
What are the key properties of 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene?
2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene has a molecular weight of 338.44 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene is sourced from PubChem (CID 159797613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).