5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene

C32H54F2S2 — CID 161413143

IUPAC5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene
SMILESCCCCC(CC)Cc1sc(C(C)(C)C)cc1F.CCCCCCCCc1sc(C(C)(C)C)cc1F
InChIInChI=1S/2C16H27FS/c1-6-8-9-12(7-2)10-14-13(17)11-15(18-14)16(3,4)5;1-5-6-7-8-9-10-11-14-13(17)12-15(18-14)16(2,3)4/h11-12H,6-10H2,1-5H3;12H,5-11H2,1-4H3
InChIKeyVVSWUFAJEMBGCA-UHFFFAOYSA-N
MW540.91 g/mol
LogP12.03
Rot. Bonds13

About 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene

5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene (PubChem CID 161413143) has the molecular formula C32H54F2S2 and a molecular weight of 540.91 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene.

Molecular Properties

Compound Name5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene
PubChem CID161413143
Molecular FormulaC32H54F2S2
Molecular Weight540.91 g/mol
Exact Mass540.36
IUPAC Name5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene
SMILESCCCCC(CC)Cc1sc(C(C)(C)C)cc1F.CCCCCCCCc1sc(C(C)(C)C)cc1F
InChIInChI=1S/2C16H27FS/c1-6-8-9-12(7-2)10-14-13(17)11-15(18-14)16(3,4)5;1-5-6-7-8-9-10-11-14-13(17)12-15(18-14)16(2,3)4/h11-12H,6-10H2,1-5H3;12H,5-11H2,1-4H3
InChIKeyVVSWUFAJEMBGCA-UHFFFAOYSA-N
XLogP12.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene?
The IUPAC name of 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene (CID 161413143) is 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene.
What is the SMILES notation for 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene?
The canonical SMILES for 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene is CCCCC(CC)Cc1sc(C(C)(C)C)cc1F.CCCCCCCCc1sc(C(C)(C)C)cc1F.
What is the InChIKey of 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene?
The InChIKey is VVSWUFAJEMBGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H27FS/c1-6-8-9-12(7-2)10-14-13(17)11-15(18-14)16(3,4)5;1-5-6-7-8-9-10-11-14-13(17)12-15(18-14)16(2,3)4/h11-12H,6-10H2,1-5H3;12H,5-11H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene?
5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene has a molecular weight of 540.91 g/mol, XLogP of 12.03, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene is sourced from PubChem (CID 161413143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).