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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Related Compounds

2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 59866396
1-[4-(2-cyclohexylethenyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 143932548
2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
CID 158616195
1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118971137
(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
CID 90437570
1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane
CID 90437409
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
2-iodo-5-methylbicyclo[4.2.2]decane
CID 167187390
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate
CID 160792991
1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 142417603

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).