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

C23H30F8O — CID 22080245

IUPAC1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
SMILESCOCC1CCC(C2CCC(C3(F)C=CC(C(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1
InChIInChI=1S/C23H30F8O/c1-32-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(26)11-10-18(19(24)12-21)22(27,28)20(25)23(29,30)31/h10-12,14-18,20H,2-9,13H2,1H3
InChIKeyFIPLKLJZBBORQM-UHFFFAOYSA-N
MW474.48 g/mol
LogP7.53
Rot. Bonds6

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

1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene (PubChem CID 22080245) has the molecular formula C23H30F8O and a molecular weight of 474.48 g/mol. Its IUPAC name is 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
PubChem CID22080245
Molecular FormulaC23H30F8O
Molecular Weight474.48 g/mol
Exact Mass474.22
IUPAC Name1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
SMILESCOCC1CCC(C2CCC(C3(F)C=CC(C(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1
InChIInChI=1S/C23H30F8O/c1-32-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(26)11-10-18(19(24)12-21)22(27,28)20(25)23(29,30)31/h10-12,14-18,20H,2-9,13H2,1H3
InChIKeyFIPLKLJZBBORQM-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19798821
1-[(E)-2-fluoroethenyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19798868
1-(2,2-Difluoroethenyl)-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19842791

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?
The IUPAC name of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene (CID 22080245) is 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?
The canonical SMILES for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene is COCC1CCC(C2CCC(C3(F)C=CC(C(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-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?
The InChIKey is FIPLKLJZBBORQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F8O/c1-32-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(26)11-10-18(19(24)12-21)22(27,28)20(25)23(29,30)31/h10-12,14-18,20H,2-9,13H2,1H3.
What are the key properties of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?
1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene has a molecular weight of 474.48 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropyl)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene is sourced from PubChem (CID 22080245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).