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

C27H44F3I — CID 90436930

IUPAC1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane
SMILESCC(CC1CCC(C2CCCCC2)C(F)C1F)C1CCC(C2CCC(I)CC2F)CC1
InChIInChI=1S/C27H44F3I/c1-17(18-7-9-20(10-8-18)23-14-12-22(31)16-25(23)28)15-21-11-13-24(27(30)26(21)29)19-5-3-2-4-6-19/h17-27H,2-16H2,1H3
InChIKeyCLUZOKXGUMVHQA-UHFFFAOYSA-N
MW552.55 g/mol
LogP9.04
Rot. Bonds5

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

1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane (PubChem CID 90436930) has the molecular formula C27H44F3I and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane
PubChem CID90436930
Molecular FormulaC27H44F3I
Molecular Weight552.55 g/mol
Exact Mass552.24
IUPAC Name1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane
SMILESCC(CC1CCC(C2CCCCC2)C(F)C1F)C1CCC(C2CCC(I)CC2F)CC1
InChIInChI=1S/C27H44F3I/c1-17(18-7-9-20(10-8-18)23-14-12-22(31)16-25(23)28)15-21-11-13-24(27(30)26(21)29)19-5-3-2-4-6-19/h17-27H,2-16H2,1H3
InChIKeyCLUZOKXGUMVHQA-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 59.04
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 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane with MolForge

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Related Compounds

1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
CID 90437153
(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
1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437196
1-(2-cyclohexyl-4-propan-2-ylcyclohexyl)-N-methylmethanamine
CID 81028956
2-fluoro-1-(4-fluorocyclohexyl)-4-(5-methylheptan-2-yl)cyclohexane
CID 71027248
(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 89170961
(4aS,8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 89170380
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane
CID 90437414

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane?
The IUPAC name of 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane (CID 90436930) is 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane.
What is the SMILES notation for 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane?
The canonical SMILES for 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane is CC(CC1CCC(C2CCCCC2)C(F)C1F)C1CCC(C2CCC(I)CC2F)CC1.
What is the InChIKey of 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane?
The InChIKey is CLUZOKXGUMVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F3I/c1-17(18-7-9-20(10-8-18)23-14-12-22(31)16-25(23)28)15-21-11-13-24(27(30)26(21)29)19-5-3-2-4-6-19/h17-27H,2-16H2,1H3.
What are the key properties of 1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane?
1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane has a molecular weight of 552.55 g/mol, XLogP of 9.04, 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-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane is sourced from PubChem (CID 90436930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).