1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane

C31H56F2 — CID 54035410

IUPAC1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane
SMILESFCCCCCCCCC1CCC(C2CCC(C3CCC(CCCCCF)CC3)CC2)CC1
InChIInChI=1S/C31H56F2/c32-24-8-4-2-1-3-6-10-26-12-16-28(17-13-26)30-20-22-31(23-21-30)29-18-14-27(15-19-29)11-7-5-9-25-33/h26-31H,1-25H2
InChIKeyLIPBCSBXBGXBLX-UHFFFAOYSA-N
MW466.79 g/mol
LogP10.64
Rot. Bonds15

About 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane

1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 54035410) has the molecular formula C31H56F2 and a molecular weight of 466.79 g/mol. Its IUPAC name is 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane
PubChem CID54035410
Molecular FormulaC31H56F2
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane
SMILESFCCCCCCCCC1CCC(C2CCC(C3CCC(CCCCCF)CC3)CC2)CC1
InChIInChI=1S/C31H56F2/c32-24-8-4-2-1-3-6-10-26-12-16-28(17-13-26)30-20-22-31(23-21-30)29-18-14-27(15-19-29)11-7-5-9-25-33/h26-31H,1-25H2
InChIKeyLIPBCSBXBGXBLX-UHFFFAOYSA-N
XLogP10.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 510.64
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-ethyl-4-[4-(5-fluoropentyl)cyclohexyl]cyclohexane
CID 70489412
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-[4-(3-fluoropropyl)cyclohexyl]-4-[2-(4-hexylcyclohexyl)ethyl]cyclohexane
CID 19352474
1,4-bis[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18343974
N-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]prop-2-enamide
CID 134244993
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(3-fluoropropyl)-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19780918
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(3-fluoropropyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 70907603

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane (CID 54035410) is 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane is FCCCCCCCCC1CCC(C2CCC(C3CCC(CCCCCF)CC3)CC2)CC1.
What is the InChIKey of 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is LIPBCSBXBGXBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56F2/c32-24-8-4-2-1-3-6-10-26-12-16-28(17-13-26)30-20-22-31(23-21-30)29-18-14-27(15-19-29)11-7-5-9-25-33/h26-31H,1-25H2.
What are the key properties of 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane?
1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 466.79 g/mol, XLogP of 10.64, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 54035410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).