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

C27H41F — CID 18647719

IUPAC2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
SMILESCCCCCCC1CCC(C2CC=C(CCc3ccc(C)c(F)c3)CC2)CC1
InChIInChI=1S/C27H41F/c1-3-4-5-6-7-22-12-16-25(17-13-22)26-18-14-23(15-19-26)10-11-24-9-8-21(2)27(28)20-24/h8-9,14,20,22,25-26H,3-7,10-13,15-19H2,1-2H3
InChIKeyDGYUZXFFWUFGJM-UHFFFAOYSA-N
MW384.62 g/mol
LogP8.57
Rot. Bonds9

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

2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene (PubChem CID 18647719) has the molecular formula C27H41F and a molecular weight of 384.62 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
PubChem CID18647719
Molecular FormulaC27H41F
Molecular Weight384.62 g/mol
Exact Mass384.32
IUPAC Name2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
SMILESCCCCCCC1CCC(C2CC=C(CCc3ccc(C)c(F)c3)CC2)CC1
InChIInChI=1S/C27H41F/c1-3-4-5-6-7-22-12-16-25(17-13-22)26-18-14-23(15-19-26)10-11-24-9-8-21(2)27(28)20-24/h8-9,14,20,22,25-26H,3-7,10-13,15-19H2,1-2H3
InChIKeyDGYUZXFFWUFGJM-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
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-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-methylbenzene
CID 19987944
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
2-fluoro-1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 70498877
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene?
The IUPAC name of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene (CID 18647719) is 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene?
The canonical SMILES for 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene is CCCCCCC1CCC(C2CC=C(CCc3ccc(C)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene?
The InChIKey is DGYUZXFFWUFGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F/c1-3-4-5-6-7-22-12-16-25(17-13-22)26-18-14-23(15-19-26)10-11-24-9-8-21(2)27(28)20-24/h8-9,14,20,22,25-26H,3-7,10-13,15-19H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene?
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene has a molecular weight of 384.62 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene is sourced from PubChem (CID 18647719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).