1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene

C25H36F6O — CID 121476317

IUPAC1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(C(F)(F)OC2CCC(C3CCC(CCC)CC3)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C25H36F6O/c1-3-5-17-7-9-18(10-8-17)19-11-14-21(15-12-19)32-25(30,31)22-16-13-20(6-4-2)23(26,27)24(22,28)29/h13,16-19,21H,3-12,14-15H2,1-2H3
InChIKeyOSJKJTANEGXNAC-UHFFFAOYSA-N
MW466.55 g/mol
LogP8.70
Rot. Bonds8

About 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene

1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (PubChem CID 121476317) has the molecular formula C25H36F6O and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
PubChem CID121476317
Molecular FormulaC25H36F6O
Molecular Weight466.55 g/mol
Exact Mass466.27
IUPAC Name1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(C(F)(F)OC2CCC(C3CCC(CCC)CC3)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C25H36F6O/c1-3-5-17-7-9-18(10-8-17)19-11-14-21(15-12-19)32-25(30,31)22-16-13-20(6-4-2)23(26,27)24(22,28)29/h13,16-19,21H,3-12,14-15H2,1-2H3
InChIKeyOSJKJTANEGXNAC-UHFFFAOYSA-N
XLogP8.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,5-Difluoro-3-[2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-6-(trifluoromethoxy)cyclohexene
CID 163656558
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
2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
CID 20599751
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
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
5-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600032
1-[2-[4-[Difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3,5-difluorobenzene-4-ide;ytterbium
CID 20625677

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The IUPAC name of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (CID 121476317) is 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is CCCC1=CC=C(C(F)(F)OC2CCC(C3CCC(CCC)CC3)CC2)C(F)(F)C1(F)F.
What is the InChIKey of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The InChIKey is OSJKJTANEGXNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O/c1-3-5-17-7-9-18(10-8-17)19-11-14-21(15-12-19)32-25(30,31)22-16-13-20(6-4-2)23(26,27)24(22,28)29/h13,16-19,21H,3-12,14-15H2,1-2H3.
What are the key properties of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene has a molecular weight of 466.55 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 121476317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).