1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene

C28H29F7O2 — CID 89280387

IUPAC1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
SMILESC=CC1CCC(C(F)(F)OC2CCC(c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H29F7O2/c1-2-17-3-8-20(9-4-17)27(32,33)36-21-10-5-18(6-11-21)19-7-13-23(25(30)15-19)28(34,35)37-22-12-14-24(29)26(31)16-22/h2,7,12-18,20-21H,1,3-6,8-11H2
InChIKeyDLGXSNJRODGQAG-UHFFFAOYSA-N
MW530.52 g/mol
LogP8.86
Rot. Bonds8

About 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene

1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene (PubChem CID 89280387) has the molecular formula C28H29F7O2 and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
PubChem CID89280387
Molecular FormulaC28H29F7O2
Molecular Weight530.52 g/mol
Exact Mass530.21
IUPAC Name1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
SMILESC=CC1CCC(C(F)(F)OC2CCC(c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H29F7O2/c1-2-17-3-8-20(9-4-17)27(32,33)36-21-10-5-18(6-11-21)19-7-13-23(25(30)15-19)28(34,35)37-22-12-14-24(29)26(31)16-22/h2,7,12-18,20-21H,1,3-6,8-11H2
InChIKeyDLGXSNJRODGQAG-UHFFFAOYSA-N
XLogP8.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
CID 122502250
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
4-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]-difluoromethoxy]cyclohexyl]-1,2-difluorobenzene
CID 89280493
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
CID 21363239
4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene
CID 163574682
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 122503805
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
2-(3,4-difluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 15376160

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene?
The IUPAC name of 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene (CID 89280387) is 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene is C=CC1CCC(C(F)(F)OC2CCC(c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene?
The InChIKey is DLGXSNJRODGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F7O2/c1-2-17-3-8-20(9-4-17)27(32,33)36-21-10-5-18(6-11-21)19-7-13-23(25(30)15-19)28(34,35)37-22-12-14-24(29)26(31)16-22/h2,7,12-18,20-21H,1,3-6,8-11H2.
What are the key properties of 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene?
1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene has a molecular weight of 530.52 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 89280387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).