1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene

C28H43F — CID 57135262

IUPAC1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene
SMILESCCCCCCC1(CCC(CC2=CCCCC2)c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C28H43F/c1-2-3-4-9-19-28(20-10-6-11-21-28)22-18-26(23-24-12-7-5-8-13-24)25-14-16-27(29)17-15-25/h12,14-17,26H,2-11,13,18-23H2,1H3
InChIKeyVSKDWVMPWSUHAH-UHFFFAOYSA-N
MW398.65 g/mol
LogP9.50
Rot. Bonds11

About 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene

1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene (PubChem CID 57135262) has the molecular formula C28H43F and a molecular weight of 398.65 g/mol. Its IUPAC name is 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene
PubChem CID57135262
Molecular FormulaC28H43F
Molecular Weight398.65 g/mol
Exact Mass398.33
IUPAC Name1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene
SMILESCCCCCCC1(CCC(CC2=CCCCC2)c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C28H43F/c1-2-3-4-9-19-28(20-10-6-11-21-28)22-18-26(23-24-12-7-5-8-13-24)25-14-16-27(29)17-15-25/h12,14-17,26H,2-11,13,18-23H2,1H3
InChIKeyVSKDWVMPWSUHAH-UHFFFAOYSA-N
XLogP9.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 59.50
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

1-[1-(cyclohexen-1-yl)-4-(1-decylcyclohexyl)butan-2-yl]-4-fluorobenzene
CID 57228233
1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-ethylbenzene
CID 57248375
1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene
CID 57155564
1-butyl-4-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]benzene
CID 173352838
1-[1-(cyclohexen-1-yl)-4-(1-propylcyclohexyl)butan-2-yl]-4-pentylbenzene
CID 57157642
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293
1-(2-phenylbutyl)cycloheptene
CID 143290808
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
1-hexylcycloheptene
CID 15587826

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene (CID 57135262) is 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene is CCCCCCC1(CCC(CC2=CCCCC2)c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene?
The InChIKey is VSKDWVMPWSUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F/c1-2-3-4-9-19-28(20-10-6-11-21-28)22-18-26(23-24-12-7-5-8-13-24)25-14-16-27(29)17-15-25/h12,14-17,26H,2-11,13,18-23H2,1H3.
What are the key properties of 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene?
1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene has a molecular weight of 398.65 g/mol, XLogP of 9.50, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexen-1-yl)-4-(1-hexylcyclohexyl)butan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 57135262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).