1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene

C25H33F6IO — CID 163656558

IUPAC1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene
SMILESFC1=CC(C2CCC(C3CCC(I)CC3)CC2)CCC1C1C=C(F)C(OC(F)(F)F)C(F)C1
InChIInChI=1S/C25H33F6IO/c26-21-11-17(16-3-1-14(2-4-16)15-5-8-19(32)9-6-15)7-10-20(21)18-12-22(27)24(23(28)13-18)33-25(29,30)31/h11-12,14-20,23-24H,1-10,13H2
InChIKeyIQSFRURAPYJUBR-UHFFFAOYSA-N
MW590.43 g/mol
LogP8.78
Rot. Bonds4

About 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene

1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene (PubChem CID 163656558) has the molecular formula C25H33F6IO and a molecular weight of 590.43 g/mol. Its IUPAC name is 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene.

Molecular Properties

Compound Name1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene
PubChem CID163656558
Molecular FormulaC25H33F6IO
Molecular Weight590.43 g/mol
Exact Mass590.15
IUPAC Name1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene
SMILESFC1=CC(C2CCC(C3CCC(I)CC3)CC2)CCC1C1C=C(F)C(OC(F)(F)F)C(F)C1
InChIInChI=1S/C25H33F6IO/c26-21-11-17(16-3-1-14(2-4-16)15-5-8-19(32)9-6-15)7-10-20(21)18-12-22(27)24(23(28)13-18)33-25(29,30)31/h11-12,14-20,23-24H,1-10,13H2
InChIKeyIQSFRURAPYJUBR-UHFFFAOYSA-N
XLogP8.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.43
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599973
5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599985
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22080241
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
CID 22080381
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 53987618
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54228211

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene?
The IUPAC name of 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene (CID 163656558) is 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene.
What is the SMILES notation for 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene?
The canonical SMILES for 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene is FC1=CC(C2CCC(C3CCC(I)CC3)CC2)CCC1C1C=C(F)C(OC(F)(F)F)C(F)C1.
What is the InChIKey of 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene?
The InChIKey is IQSFRURAPYJUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6IO/c26-21-11-17(16-3-1-14(2-4-16)15-5-8-19(32)9-6-15)7-10-20(21)18-12-22(27)24(23(28)13-18)33-25(29,30)31/h11-12,14-20,23-24H,1-10,13H2.
What are the key properties of 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene?
1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene has a molecular weight of 590.43 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene is sourced from PubChem (CID 163656558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).