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

C24H38F3I — CID 90437409

IUPAC1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane
SMILESFC1CC(C2CCC(C3CCC(C4CCCCC4)C(F)C3F)CC2)CCC1I
InChIInChI=1S/C24H38F3I/c25-21-14-18(10-13-22(21)28)15-6-8-17(9-7-15)20-12-11-19(23(26)24(20)27)16-4-2-1-3-5-16/h15-24H,1-14H2
InChIKeyUJDVFYUCBPUKQJ-UHFFFAOYSA-N
MW510.47 g/mol
LogP8.02
Rot. Bonds3

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

1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane (PubChem CID 90437409) has the molecular formula C24H38F3I and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane
PubChem CID90437409
Molecular FormulaC24H38F3I
Molecular Weight510.47 g/mol
Exact Mass510.20
IUPAC Name1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane
SMILESFC1CC(C2CCC(C3CCC(C4CCCCC4)C(F)C3F)CC2)CCC1I
InChIInChI=1S/C24H38F3I/c25-21-14-18(10-13-22(21)28)15-6-8-17(9-7-15)20-12-11-19(23(26)24(20)27)16-4-2-1-3-5-16/h15-24H,1-14H2
InChIKeyUJDVFYUCBPUKQJ-UHFFFAOYSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 58.02
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-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane (CID 90437409) is 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane is FC1CC(C2CCC(C3CCC(C4CCCCC4)C(F)C3F)CC2)CCC1I.
What is the InChIKey of 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is UJDVFYUCBPUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3I/c25-21-14-18(10-13-22(21)28)15-6-8-17(9-7-15)20-12-11-19(23(26)24(20)27)16-4-2-1-3-5-16/h15-24H,1-14H2.
What are the key properties of 1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane?
1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 510.47 g/mol, XLogP of 8.02, 3 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-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 90437409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).