1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene

C25H34F8O2 — CID 22080241

IUPAC1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
SMILESCOCC1CCC(C2CCC(CCC3(F)C=CC(OC(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1
InChIInChI=1S/C25H34F8O2/c1-34-15-17-4-8-19(9-5-17)18-6-2-16(3-7-18)10-12-23(28)13-11-21(20(26)14-23)35-25(32,33)22(27)24(29,30)31/h11,13-14,16-19,21-22H,2-10,12,15H2,1H3
InChIKeyZKAIMEKARKGYNZ-UHFFFAOYSA-N
MW518.53 g/mol
LogP8.04
Rot. Bonds9

About 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene

1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene (PubChem CID 22080241) has the molecular formula C25H34F8O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
PubChem CID22080241
Molecular FormulaC25H34F8O2
Molecular Weight518.53 g/mol
Exact Mass518.24
IUPAC Name1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
SMILESCOCC1CCC(C2CCC(CCC3(F)C=CC(OC(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1
InChIInChI=1S/C25H34F8O2/c1-34-15-17-4-8-19(9-5-17)18-6-2-16(3-7-18)10-12-23(28)13-11-21(20(26)14-23)35-25(32,33)22(27)24(29,30)31/h11,13-14,16-19,21-22H,2-10,12,15H2,1H3
InChIKeyZKAIMEKARKGYNZ-UHFFFAOYSA-N
XLogP8.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene?
The IUPAC name of 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) is 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene?
The canonical SMILES for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene is COCC1CCC(C2CCC(CCC3(F)C=CC(OC(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene?
The InChIKey is ZKAIMEKARKGYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F8O2/c1-34-15-17-4-8-19(9-5-17)18-6-2-16(3-7-18)10-12-23(28)13-11-21(20(26)14-23)35-25(32,33)22(27)24(29,30)31/h11,13-14,16-19,21-22H,2-10,12,15H2,1H3.
What are the key properties of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene?
1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene has a molecular weight of 518.53 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene is sourced from PubChem (CID 22080241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).