2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene

C28H35F7O — CID 90179596

IUPAC2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
SMILESC=CC1CCC(C2CCC(c3cc(F)c(C4CCC(C(F)(F)OC(F)(F)F)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H35F7O/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22-15-24(29)26(25(30)16-22)21-11-13-23(14-12-21)27(31,32)36-28(33,34)35/h2,15-21,23H,1,3-14H2
InChIKeyMDIVPHIHDSQDKX-UHFFFAOYSA-N
MW520.57 g/mol
LogP9.63
Rot. Bonds6

About 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene

2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene (PubChem CID 90179596) has the molecular formula C28H35F7O and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
PubChem CID90179596
Molecular FormulaC28H35F7O
Molecular Weight520.57 g/mol
Exact Mass520.26
IUPAC Name2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
SMILESC=CC1CCC(C2CCC(c3cc(F)c(C4CCC(C(F)(F)OC(F)(F)F)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H35F7O/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22-15-24(29)26(25(30)16-22)21-11-13-23(14-12-21)27(31,32)36-28(33,34)35/h2,15-21,23H,1,3-14H2
InChIKeyMDIVPHIHDSQDKX-UHFFFAOYSA-N
XLogP9.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene
CID 162587787
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 88993377
2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 122502105
5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 144902461
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
4-[4-[4-[4-(4-ethenylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]-1-ethyl-2-fluorobenzene
CID 88993446
2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869711
1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
CID 89280387
5-(4-ethenylcyclohexyl)-1,3-difluoro-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993373

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
The IUPAC name of 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene (CID 90179596) is 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene is C=CC1CCC(C2CCC(c3cc(F)c(C4CCC(C(F)(F)OC(F)(F)F)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
The InChIKey is MDIVPHIHDSQDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F7O/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22-15-24(29)26(25(30)16-22)21-11-13-23(14-12-21)27(31,32)36-28(33,34)35/h2,15-21,23H,1,3-14H2.
What are the key properties of 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene has a molecular weight of 520.57 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene is sourced from PubChem (CID 90179596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).