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

C19H29F4I — CID 118103255

IUPAC1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
SMILESCC1CCC(C2CCC(C3CCC(I)C(F)C3F)CC2)C(F)C1F
InChIInChI=1S/C19H29F4I/c1-10-2-7-13(17(21)16(10)20)11-3-5-12(6-4-11)14-8-9-15(24)19(23)18(14)22/h10-19H,2-9H2,1H3
InChIKeyPNQISIRWJGTBTH-UHFFFAOYSA-N
MW460.34 g/mol
LogP6.40
Rot. Bonds2

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

1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane (PubChem CID 118103255) has the molecular formula C19H29F4I and a molecular weight of 460.34 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
PubChem CID118103255
Molecular FormulaC19H29F4I
Molecular Weight460.34 g/mol
Exact Mass460.13
IUPAC Name1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
SMILESCC1CCC(C2CCC(C3CCC(I)C(F)C3F)CC2)C(F)C1F
InChIInChI=1S/C19H29F4I/c1-10-2-7-13(17(21)16(10)20)11-3-5-12(6-4-11)14-8-9-15(24)19(23)18(14)22/h10-19H,2-9H2,1H3
InChIKeyPNQISIRWJGTBTH-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 56.40
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-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The IUPAC name of 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane (CID 118103255) is 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The canonical SMILES for 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane is CC1CCC(C2CCC(C3CCC(I)C(F)C3F)CC2)C(F)C1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The InChIKey is PNQISIRWJGTBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F4I/c1-10-2-7-13(17(21)16(10)20)11-3-5-12(6-4-11)14-8-9-15(24)19(23)18(14)22/h10-19H,2-9H2,1H3.
What are the key properties of 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane has a molecular weight of 460.34 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane is sourced from PubChem (CID 118103255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).