2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene

C14H21F3OS — CID 130269106

IUPAC2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene
SMILESCC(C)(C)c1cc(OCC(F)(F)F)c(C(C)(C)C)s1
InChIInChI=1S/C14H21F3OS/c1-12(2,3)10-7-9(18-8-14(15,16)17)11(19-10)13(4,5)6/h7H,8H2,1-6H3
InChIKeyLMRSDWOHYQXERA-UHFFFAOYSA-N
MW294.38 g/mol
LogP5.28
Rot. Bonds2

About 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene

2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene (PubChem CID 130269106) has the molecular formula C14H21F3OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene.

Molecular Properties

Compound Name2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene
PubChem CID130269106
Molecular FormulaC14H21F3OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene
SMILESCC(C)(C)c1cc(OCC(F)(F)F)c(C(C)(C)C)s1
InChIInChI=1S/C14H21F3OS/c1-12(2,3)10-7-9(18-8-14(15,16)17)11(19-10)13(4,5)6/h7H,8H2,1-6H3
InChIKeyLMRSDWOHYQXERA-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Dimethyl-2-(1,1,2,2,2-pentafluoroethyl)thieno[3,2-b]pyran
CID 18323981
2-Propan-2-yl-5-(2,2,2-trifluoroethoxy)thiophene
CID 117932979
2,5-Dimethyl-3-(3,3,3-trifluoropropoxy)thiophene
CID 130182357
3-Methoxy-2-propan-2-yl-5-(trifluoromethyl)thiophene
CID 130377716
2-Heptyl-3-methoxy-5-(trifluoromethyl)thiophene
CID 130384485
4-(3-Buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene
CID 135140881
5-Methyl-2-propan-2-yl-3-(3,3,3-trifluoropropoxy)thiophene
CID 137413357
2,5-Bis(2-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)thiophene
CID 137436504
2-Propan-2-yl-4-(trifluoromethoxy)thiophene
CID 144946131
5-Tert-butyl-2-fluoro-3-methoxythiophene
CID 146378132
2-Fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene
CID 146378150
2-Tert-butyl-5-fluoro-3-methoxythiophene
CID 146378268

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene?
The IUPAC name of 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene (CID 130269106) is 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene.
What is the SMILES notation for 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene?
The canonical SMILES for 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene is CC(C)(C)c1cc(OCC(F)(F)F)c(C(C)(C)C)s1.
What is the InChIKey of 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene?
The InChIKey is LMRSDWOHYQXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3OS/c1-12(2,3)10-7-9(18-8-14(15,16)17)11(19-10)13(4,5)6/h7H,8H2,1-6H3.
What are the key properties of 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene?
2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene has a molecular weight of 294.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene is sourced from PubChem (CID 130269106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).