1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene

C28H47FO — CID 67859754

IUPAC1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(C2CCC(F)(CCCCCCCC)CC2)cc1
InChIInChI=1S/C28H47FO/c1-3-5-7-9-11-13-21-28(29)22-19-26(20-23-28)25-15-17-27(18-16-25)30-24-14-12-10-8-6-4-2/h15-18,26H,3-14,19-24H2,1-2H3
InChIKeyMDXLASWBQOZWOS-UHFFFAOYSA-N
MW418.68 g/mol
LogP9.54
Rot. Bonds16

About 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene

1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene (PubChem CID 67859754) has the molecular formula C28H47FO and a molecular weight of 418.68 g/mol. Its IUPAC name is 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene.

Molecular Properties

Compound Name1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene
PubChem CID67859754
Molecular FormulaC28H47FO
Molecular Weight418.68 g/mol
Exact Mass418.36
IUPAC Name1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(C2CCC(F)(CCCCCCCC)CC2)cc1
InChIInChI=1S/C28H47FO/c1-3-5-7-9-11-13-21-28(29)22-19-26(20-23-28)25-15-17-27(18-16-25)30-24-14-12-10-8-6-4-2/h15-18,26H,3-14,19-24H2,1-2H3
InChIKeyMDXLASWBQOZWOS-UHFFFAOYSA-N
XLogP9.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
4-(4-octoxyphenyl)piperidine
CID 90176821
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
1-(4-fluoro-4-propylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 67922495
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene?
The IUPAC name of 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene (CID 67859754) is 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene.
What is the SMILES notation for 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene?
The canonical SMILES for 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene is CCCCCCCCOc1ccc(C2CCC(F)(CCCCCCCC)CC2)cc1.
What is the InChIKey of 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene?
The InChIKey is MDXLASWBQOZWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47FO/c1-3-5-7-9-11-13-21-28(29)22-19-26(20-23-28)25-15-17-27(18-16-25)30-24-14-12-10-8-6-4-2/h15-18,26H,3-14,19-24H2,1-2H3.
What are the key properties of 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene?
1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene has a molecular weight of 418.68 g/mol, XLogP of 9.54, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene is sourced from PubChem (CID 67859754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).