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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 140665635
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 170253959
N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
CID 18388713
2-tert-butyl-5-decylthiophene
CID 140589356
2-[5-[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-6-[4-(2-butyloctyl)-5-[5-[5-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 166025771
6-tert-butyl-4,8-bis(2-ethylhexyl)-N,N-bis(4-methylphenyl)naphthalen-2-amine
CID 130398300
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157
4-ethyl-2-(4-fluorophenyl)octan-2-amine
CID 63408440
3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene
CID 147418388
4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
CID 153302180

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).