6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran

C19H23FO — CID 167073814

IUPAC6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran
SMILESCC1(C)CC=C2C3C(F)CC(C4C=CC=CC4)=CC3OC21
InChIInChI=1S/C19H23FO/c1-19(2)9-8-14-17-15(20)10-13(11-16(17)21-18(14)19)12-6-4-3-5-7-12/h3-6,8,11-12,15-18H,7,9-10H2,1-2H3
InChIKeyNQXDNYNLYAQMTK-UHFFFAOYSA-N
MW286.39 g/mol
LogP4.53
Rot. Bonds1

About 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran

6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran (PubChem CID 167073814) has the molecular formula C19H23FO and a molecular weight of 286.39 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran
PubChem CID167073814
Molecular FormulaC19H23FO
Molecular Weight286.39 g/mol
Exact Mass286.17
IUPAC Name6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran
SMILESCC1(C)CC=C2C3C(F)CC(C4C=CC=CC4)=CC3OC21
InChIInChI=1S/C19H23FO/c1-19(2)9-8-14-17-15(20)10-13(11-16(17)21-18(14)19)12-6-4-3-5-7-12/h3-6,8,11-12,15-18H,7,9-10H2,1-2H3
InChIKeyNQXDNYNLYAQMTK-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran?
The IUPAC name of 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran (CID 167073814) is 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran is CC1(C)CC=C2C3C(F)CC(C4C=CC=CC4)=CC3OC21.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran?
The InChIKey is NQXDNYNLYAQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO/c1-19(2)9-8-14-17-15(20)10-13(11-16(17)21-18(14)19)12-6-4-3-5-7-12/h3-6,8,11-12,15-18H,7,9-10H2,1-2H3.
What are the key properties of 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran?
6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran has a molecular weight of 286.39 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran is sourced from PubChem (CID 167073814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).