2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene

C13H19F3OS — CID 162606017

IUPAC2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene
SMILESCC(C)c1cc(OCC(F)(F)F)c(C(C)(C)C)s1
InChIInChI=1S/C13H19F3OS/c1-8(2)10-6-9(17-7-13(14,15)16)11(18-10)12(3,4)5/h6,8H,7H2,1-5H3
InChIKeyPSUNDHMFQPASHV-UHFFFAOYSA-N
MW280.36 g/mol
LogP5.11
Rot. Bonds3

About 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene

2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene (PubChem CID 162606017) has the molecular formula C13H19F3OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene
PubChem CID162606017
Molecular FormulaC13H19F3OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene
SMILESCC(C)c1cc(OCC(F)(F)F)c(C(C)(C)C)s1
InChIInChI=1S/C13H19F3OS/c1-8(2)10-6-9(17-7-13(14,15)16)11(18-10)12(3,4)5/h6,8H,7H2,1-5H3
InChIKeyPSUNDHMFQPASHV-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ethoxy-2-(trifluoromethyl)thiophene
CID 68619089
2-Propan-2-yl-5-(2,2,2-trifluoroethoxy)thiophene
CID 117932979
2,5-Dimethyl-3-(3,3,3-trifluoropropoxy)thiophene
CID 130182357
2,5-Ditert-butyl-3-(2,2,2-trifluoroethoxy)thiophene
CID 130269106
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-Methyl-4-(2,2,2-trifluoroethoxy)thiophene
CID 139386047
2-Propan-2-yl-4-(trifluoromethoxy)thiophene
CID 144946131
5-Tert-butyl-2-fluoro-3-methoxythiophene
CID 146378132

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene?
The IUPAC name of 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene (CID 162606017) is 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene.
What is the SMILES notation for 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene?
The canonical SMILES for 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene is CC(C)c1cc(OCC(F)(F)F)c(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene?
The InChIKey is PSUNDHMFQPASHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3OS/c1-8(2)10-6-9(17-7-13(14,15)16)11(18-10)12(3,4)5/h6,8H,7H2,1-5H3.
What are the key properties of 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene?
2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene has a molecular weight of 280.36 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene is sourced from PubChem (CID 162606017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).