1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene

C27H40F6O — CID 121476341

IUPAC1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CC=C(OC(F)(F)C3CCC(CCC)CC3)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C27H40F6O/c1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(26(30,31)25(23,28)29)34-27(32,33)22-15-11-19(7-4-2)12-16-22/h17-22H,3-16H2,1-2H3
InChIKeyXDMCHENIGWCWNB-UHFFFAOYSA-N
MW494.60 g/mol
LogP9.68
Rot. Bonds10

About 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene

1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 121476341) has the molecular formula C27H40F6O and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene
PubChem CID121476341
Molecular FormulaC27H40F6O
Molecular Weight494.60 g/mol
Exact Mass494.30
IUPAC Name1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CC=C(OC(F)(F)C3CCC(CCC)CC3)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C27H40F6O/c1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(26(30,31)25(23,28)29)34-27(32,33)22-15-11-19(7-4-2)12-16-22/h17-22H,3-16H2,1-2H3
InChIKeyXDMCHENIGWCWNB-UHFFFAOYSA-N
XLogP9.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[Difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3,5-difluorobenzene-4-ide;ytterbium
CID 20625677
3-[[4-(4-Ethyl-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 68361800
3-[[4-(2,3-Difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68362014
6-Cyclohexyl-3-[[4-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
CID 68362043
6-[4-[(2,3-Difluoro-4-propylcyclohex-2-en-1-yl)methoxy]cyclohexyl]-3-(4-ethylcyclohexyl)-1,2-difluorocyclohexa-1,3-diene
CID 68362964
2,2-Difluoro-3-methyl-6-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydropyran
CID 70116305
1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
1-[(4-but-3-enylcyclohexyl)methoxy]-2,3-difluoro-4-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]cyclohexa-1,3-diene
CID 89849529
1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 90179699
3-[[(2Z,4Z)-3,4-difluoro-5-(4-methylcyclohexyl)hepta-2,4,6-trien-2-yl]oxymethyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexene
CID 117890889
4-[[4-[4-(4-Ethylcyclohexyl)cyclohexyl]-6-fluorocyclohexa-1,3-dien-1-yl]-difluoromethoxy]-1,2,6-trifluorocyclohexa-1,3-diene
CID 117943422
5-propyl-2-[4-[2-[4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane
CID 117946374

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene (CID 121476341) is 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene is CCCCCC1CCC(C2=CC=C(OC(F)(F)C3CCC(CCC)CC3)C(F)(F)C2(F)F)CC1.
What is the InChIKey of 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is XDMCHENIGWCWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F6O/c1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(26(30,31)25(23,28)29)34-27(32,33)22-15-11-19(7-4-2)12-16-22/h17-22H,3-16H2,1-2H3.
What are the key properties of 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 494.60 g/mol, XLogP of 9.68, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 121476341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).