1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane

C31H57F — CID 19352419

IUPAC1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(CCC3CCC(CCC(C)F)CC3)CC2)CC1
InChIInChI=1S/C31H57F/c1-3-4-5-6-7-8-26-17-21-30(22-18-26)31-23-19-29(20-24-31)16-15-28-13-11-27(12-14-28)10-9-25(2)32/h25-31H,3-24H2,1-2H3
InChIKeyAACCGWLZLSDBOD-UHFFFAOYSA-N
MW448.80 g/mol
LogP10.68
Rot. Bonds13

About 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane

1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 19352419) has the molecular formula C31H57F and a molecular weight of 448.80 g/mol. Its IUPAC name is 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane
PubChem CID19352419
Molecular FormulaC31H57F
Molecular Weight448.80 g/mol
Exact Mass448.44
IUPAC Name1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(CCC3CCC(CCC(C)F)CC3)CC2)CC1
InChIInChI=1S/C31H57F/c1-3-4-5-6-7-8-26-17-21-30(22-18-26)31-23-19-29(20-24-31)16-15-28-13-11-27(12-14-28)10-9-25(2)32/h25-31H,3-24H2,1-2H3
InChIKeyAACCGWLZLSDBOD-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 510.68
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-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane (CID 19352419) is 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane is CCCCCCCC1CCC(C2CCC(CCC3CCC(CCC(C)F)CC3)CC2)CC1.
What is the InChIKey of 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is AACCGWLZLSDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57F/c1-3-4-5-6-7-8-26-17-21-30(22-18-26)31-23-19-29(20-24-31)16-15-28-13-11-27(12-14-28)10-9-25(2)32/h25-31H,3-24H2,1-2H3.
What are the key properties of 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 448.80 g/mol, XLogP of 10.68, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobutyl)-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 19352419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).