1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane

C25H40F3I — CID 118887189

IUPAC1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C4CC(F)C(I)C(F)C4)C(F)C3)CC2)CC1
InChIInChI=1S/C25H40F3I/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h15-25H,2-14H2,1H3
InChIKeyXQBLUDJEPSIVTK-UHFFFAOYSA-N
MW524.49 g/mol
LogP8.26
Rot. Bonds3

About 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane

1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane (PubChem CID 118887189) has the molecular formula C25H40F3I and a molecular weight of 524.49 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
PubChem CID118887189
Molecular FormulaC25H40F3I
Molecular Weight524.49 g/mol
Exact Mass524.21
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C4CC(F)C(I)C(F)C4)C(F)C3)CC2)CC1
InChIInChI=1S/C25H40F3I/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h15-25H,2-14H2,1H3
InChIKeyXQBLUDJEPSIVTK-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane (CID 118887189) is 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane is CC1CCC(C2CCC(C3CCC(C4CC(F)C(I)C(F)C4)C(F)C3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane?
The InChIKey is XQBLUDJEPSIVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F3I/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h15-25H,2-14H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane?
1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane has a molecular weight of 524.49 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane is sourced from PubChem (CID 118887189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).