2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene

C27H41FO — CID 19988191

IUPAC2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
SMILESCCCCCCC1CCC(C2CC=C(CCc3ccc(OC)c(F)c3)CC2)CC1
InChIInChI=1S/C27H41FO/c1-3-4-5-6-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-9-23-14-19-27(29-2)26(28)20-23/h12,14,19-21,24-25H,3-11,13,15-18H2,1-2H3
InChIKeyQBKDNNINGGNHLS-UHFFFAOYSA-N
MW400.62 g/mol
LogP8.27
Rot. Bonds10

About 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene

2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene (PubChem CID 19988191) has the molecular formula C27H41FO and a molecular weight of 400.62 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
PubChem CID19988191
Molecular FormulaC27H41FO
Molecular Weight400.62 g/mol
Exact Mass400.31
IUPAC Name2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
SMILESCCCCCCC1CCC(C2CC=C(CCc3ccc(OC)c(F)c3)CC2)CC1
InChIInChI=1S/C27H41FO/c1-3-4-5-6-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-9-23-14-19-27(29-2)26(28)20-23/h12,14,19-21,24-25H,3-11,13,15-18H2,1-2H3
InChIKeyQBKDNNINGGNHLS-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.62
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
1-butyl-4-[2-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19988165
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
CID 19987960
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
CID 19987994

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene?
The IUPAC name of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene (CID 19988191) is 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene?
The canonical SMILES for 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene is CCCCCCC1CCC(C2CC=C(CCc3ccc(OC)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene?
The InChIKey is QBKDNNINGGNHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FO/c1-3-4-5-6-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-9-23-14-19-27(29-2)26(28)20-23/h12,14,19-21,24-25H,3-11,13,15-18H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene?
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene has a molecular weight of 400.62 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene is sourced from PubChem (CID 19988191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).