1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane

C27H49F — CID 19352363

IUPAC1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCCCCC1CCC(CCC2CCC(C3CCC(CF)CC3)CC2)CC1
InChIInChI=1S/C27H49F/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-17-26(18-14-24)27-19-15-25(21-28)16-20-27/h22-27H,2-21H2,1H3
InChIKeyZXVNAGLURSCAOR-UHFFFAOYSA-N
MW392.69 g/mol
LogP9.13
Rot. Bonds10

About 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane

1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane (PubChem CID 19352363) has the molecular formula C27H49F and a molecular weight of 392.69 g/mol. Its IUPAC name is 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane
PubChem CID19352363
Molecular FormulaC27H49F
Molecular Weight392.69 g/mol
Exact Mass392.38
IUPAC Name1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCCCCC1CCC(CCC2CCC(C3CCC(CF)CC3)CC2)CC1
InChIInChI=1S/C27H49F/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-17-26(18-14-24)27-19-15-25(21-28)16-20-27/h22-27H,2-21H2,1H3
InChIKeyZXVNAGLURSCAOR-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 59.13
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-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane (CID 19352363) is 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane is CCCCCCC1CCC(CCC2CCC(C3CCC(CF)CC3)CC2)CC1.
What is the InChIKey of 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The InChIKey is ZXVNAGLURSCAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-17-26(18-14-24)27-19-15-25(21-28)16-20-27/h22-27H,2-21H2,1H3.
What are the key properties of 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane has a molecular weight of 392.69 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-4-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19352363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).