2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene

C27H38F4O — CID 67589841

IUPAC2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
SMILESC/C=C/CCCC1CCC(CCC2CCC(c3cc(F)c(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4O/c1-2-3-4-5-6-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)32-27(30)31/h2-3,17-22,27H,4-16H2,1H3/b3-2+
InChIKeyIJDNCMUAYJUHCG-NSCUHMNNSA-N
MW454.59 g/mol
LogP9.17
Rot. Bonds10

About 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene

2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene (PubChem CID 67589841) has the molecular formula C27H38F4O and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
PubChem CID67589841
Molecular FormulaC27H38F4O
Molecular Weight454.59 g/mol
Exact Mass454.29
IUPAC Name2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
SMILESC/C=C/CCCC1CCC(CCC2CCC(c3cc(F)c(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4O/c1-2-3-4-5-6-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)32-27(30)31/h2-3,17-22,27H,4-16H2,1H3/b3-2+
InChIKeyIJDNCMUAYJUHCG-NSCUHMNNSA-N
XLogP9.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54007665
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]benzene
CID 54438309
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene (CID 67589841) is 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene.
What is the SMILES notation for 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The canonical SMILES for 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene is C/C=C/CCCC1CCC(CCC2CCC(c3cc(F)c(OC(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The InChIKey is IJDNCMUAYJUHCG-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H38F4O/c1-2-3-4-5-6-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)32-27(30)31/h2-3,17-22,27H,4-16H2,1H3/b3-2+.
What are the key properties of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene has a molecular weight of 454.59 g/mol, XLogP of 9.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 67589841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).