5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane

C35H39F9O2 — CID 123753535

IUPAC5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane
SMILESCCCCCC(F)=C(F)c1cc(F)c(CCC2CCC(C=CC3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)OC2)c(F)c1
InChIInChI=1S/C35H39F9O2/c1-2-3-4-5-28(36)33(41)25-18-29(37)27(30(38)19-25)15-10-22-9-14-26(45-20-22)13-8-21-6-11-23(12-7-21)24-16-31(39)34(32(40)17-24)46-35(42,43)44/h8,13,16-19,21-23,26H,2-7,9-12,14-15,20H2,1H3
InChIKeySFCSCTRTAMCAJJ-UHFFFAOYSA-N
MW662.68 g/mol
LogP11.59
Rot. Bonds12

About 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane

5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane (PubChem CID 123753535) has the molecular formula C35H39F9O2 and a molecular weight of 662.68 g/mol. Its IUPAC name is 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane.

Molecular Properties

Compound Name5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane
PubChem CID123753535
Molecular FormulaC35H39F9O2
Molecular Weight662.68 g/mol
Exact Mass662.28
IUPAC Name5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane
SMILESCCCCCC(F)=C(F)c1cc(F)c(CCC2CCC(C=CC3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)OC2)c(F)c1
InChIInChI=1S/C35H39F9O2/c1-2-3-4-5-28(36)33(41)25-18-29(37)27(30(38)19-25)15-10-22-9-14-26(45-20-22)13-8-21-6-11-23(12-7-21)24-16-31(39)34(32(40)17-24)46-35(42,43)44/h8,13,16-19,21-23,26H,2-7,9-12,14-15,20H2,1H3
InChIKeySFCSCTRTAMCAJJ-UHFFFAOYSA-N
XLogP11.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane
CID 123347475
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene
CID 123838259
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54522431

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane?
The IUPAC name of 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane (CID 123753535) is 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane.
What is the SMILES notation for 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane?
The canonical SMILES for 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane is CCCCCC(F)=C(F)c1cc(F)c(CCC2CCC(C=CC3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)OC2)c(F)c1.
What is the InChIKey of 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane?
The InChIKey is SFCSCTRTAMCAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F9O2/c1-2-3-4-5-28(36)33(41)25-18-29(37)27(30(38)19-25)15-10-22-9-14-26(45-20-22)13-8-21-6-11-23(12-7-21)24-16-31(39)34(32(40)17-24)46-35(42,43)44/h8,13,16-19,21-23,26H,2-7,9-12,14-15,20H2,1H3.
What are the key properties of 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane?
5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane has a molecular weight of 662.68 g/mol, XLogP of 11.59, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane is sourced from PubChem (CID 123753535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).