1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane

C29H53F — CID 19352347

IUPAC1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(CCC2CCC(C3CCC(CCF)CC3)CC2)CC1
InChIInChI=1S/C29H53F/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-14-18-28(19-15-26)29-20-16-27(17-21-29)22-23-30/h24-29H,2-23H2,1H3
InChIKeyCQRJGALYUXIGTG-UHFFFAOYSA-N
MW420.74 g/mol
LogP9.91
Rot. Bonds12

About 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane

1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane (PubChem CID 19352347) has the molecular formula C29H53F and a molecular weight of 420.74 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
PubChem CID19352347
Molecular FormulaC29H53F
Molecular Weight420.74 g/mol
Exact Mass420.41
IUPAC Name1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(CCC2CCC(C3CCC(CCF)CC3)CC2)CC1
InChIInChI=1S/C29H53F/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-14-18-28(19-15-26)29-20-16-27(17-21-29)22-23-30/h24-29H,2-23H2,1H3
InChIKeyCQRJGALYUXIGTG-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane (CID 19352347) is 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane is CCCCCCCC1CCC(CCC2CCC(C3CCC(CCF)CC3)CC2)CC1.
What is the InChIKey of 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The InChIKey is CQRJGALYUXIGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-14-18-28(19-15-26)29-20-16-27(17-21-29)22-23-30/h24-29H,2-23H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
1-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]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-(2-fluoroethyl)-4-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19352347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).