1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane

C26H42F3I — CID 90437196

IUPAC1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESFC1CC(CCC2CCC(C3CCC(C4CCCCC4)C(F)C3F)CC2)CCC1I
InChIInChI=1S/C26H42F3I/c27-23-16-18(10-15-24(23)30)7-6-17-8-11-20(12-9-17)22-14-13-21(25(28)26(22)29)19-4-2-1-3-5-19/h17-26H,1-16H2
InChIKeyABOCXQMQMUJNIB-UHFFFAOYSA-N
MW538.52 g/mol
LogP8.80
Rot. Bonds5

About 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane

1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane (PubChem CID 90437196) has the molecular formula C26H42F3I and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
PubChem CID90437196
Molecular FormulaC26H42F3I
Molecular Weight538.52 g/mol
Exact Mass538.23
IUPAC Name1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESFC1CC(CCC2CCC(C3CCC(C4CCCCC4)C(F)C3F)CC2)CCC1I
InChIInChI=1S/C26H42F3I/c27-23-16-18(10-15-24(23)30)7-6-17-8-11-20(12-9-17)22-14-13-21(25(28)26(22)29)19-4-2-1-3-5-19/h17-26H,1-16H2
InChIKeyABOCXQMQMUJNIB-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 58.80
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-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane (CID 90437196) is 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane is FC1CC(CCC2CCC(C3CCC(C4CCCCC4)C(F)C3F)CC2)CCC1I.
What is the InChIKey of 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane?
The InChIKey is ABOCXQMQMUJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F3I/c27-23-16-18(10-15-24(23)30)7-6-17-8-11-20(12-9-17)22-14-13-21(25(28)26(22)29)19-4-2-1-3-5-19/h17-26H,1-16H2.
What are the key properties of 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane?
1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane has a molecular weight of 538.52 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 90437196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).