(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane

C26H41F4I — CID 90437570

IUPAC(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
SMILESFC1C(I)CCC(CCC2CCC([C@H]3CC[C@@H](C4CCCCC4)C(F)[C@H]3F)CC2)[C@H]1F
InChIInChI=1S/C26H41F4I/c27-23-19(12-15-22(31)26(23)30)11-8-16-6-9-18(10-7-16)21-14-13-20(24(28)25(21)29)17-4-2-1-3-5-17/h16-26H,1-15H2/t16?,18?,19?,20-,21+,22?,23+,24?,25-,26?/m0/s1
InChIKeyXGIBUMSERDCEBH-JRGOKATOSA-N
MW556.51 g/mol
LogP8.75
Rot. Bonds5

About (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane

(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane (PubChem CID 90437570) has the molecular formula C26H41F4I and a molecular weight of 556.51 g/mol. Its IUPAC name is (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane.

Molecular Properties

Compound Name(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
PubChem CID90437570
Molecular FormulaC26H41F4I
Molecular Weight556.51 g/mol
Exact Mass556.22
IUPAC Name(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
SMILESFC1C(I)CCC(CCC2CCC([C@H]3CC[C@@H](C4CCCCC4)C(F)[C@H]3F)CC2)[C@H]1F
InChIInChI=1S/C26H41F4I/c27-23-19(12-15-22(31)26(23)30)11-8-16-6-9-18(10-7-16)21-14-13-20(24(28)25(21)29)17-4-2-1-3-5-17/h16-26H,1-15H2/t16?,18?,19?,20-,21+,22?,23+,24?,25-,26?/m0/s1
InChIKeyXGIBUMSERDCEBH-JRGOKATOSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 58.75
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'}

Analyze (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane?
The IUPAC name of (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane (CID 90437570) is (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane.
What is the SMILES notation for (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane?
The canonical SMILES for (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane is FC1C(I)CCC(CCC2CCC([C@H]3CC[C@@H](C4CCCCC4)C(F)[C@H]3F)CC2)[C@H]1F.
What is the InChIKey of (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane?
The InChIKey is XGIBUMSERDCEBH-JRGOKATOSA-N. The full InChI is InChI=1S/C26H41F4I/c27-23-19(12-15-22(31)26(23)30)11-8-16-6-9-18(10-7-16)21-14-13-20(24(28)25(21)29)17-4-2-1-3-5-17/h16-26H,1-15H2/t16?,18?,19?,20-,21+,22?,23+,24?,25-,26?/m0/s1.
What are the key properties of (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane?
(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane has a molecular weight of 556.51 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane is sourced from PubChem (CID 90437570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).