1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane

C29H53F — CID 54536291

IUPAC1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(C3CCC(CCCF)CC3)CC2)CC1
InChIInChI=1S/C29H53F/c1-2-3-4-5-6-7-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-8-23-30/h24-29H,2-23H2,1H3
InChIKeyYZZXCMMTZTYGFC-UHFFFAOYSA-N
MW420.74 g/mol
LogP9.91
Rot. Bonds12

About 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane

1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane (PubChem CID 54536291) has the molecular formula C29H53F and a molecular weight of 420.74 g/mol. Its IUPAC name is 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
PubChem CID54536291
Molecular FormulaC29H53F
Molecular Weight420.74 g/mol
Exact Mass420.41
IUPAC Name1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(C3CCC(CCCF)CC3)CC2)CC1
InChIInChI=1S/C29H53F/c1-2-3-4-5-6-7-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-8-23-30/h24-29H,2-23H2,1H3
InChIKeyYZZXCMMTZTYGFC-UHFFFAOYSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-[4-(3-fluoropropyl)cyclohexyl]-4-[2-(4-hexylcyclohexyl)ethyl]cyclohexane
CID 19352474
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane
CID 54035410
1-ethyl-4-[4-(5-fluoropentyl)cyclohexyl]cyclohexane
CID 70489412
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane?
The IUPAC name of 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane (CID 54536291) is 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane is CCCCCCCCC1CCC(C2CCC(C3CCC(CCCF)CC3)CC2)CC1.
What is the InChIKey of 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane?
The InChIKey is YZZXCMMTZTYGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F/c1-2-3-4-5-6-7-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-8-23-30/h24-29H,2-23H2,1H3.
What are the key properties of 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane?
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane has a molecular weight of 420.74 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane is sourced from PubChem (CID 54536291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).