4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene

C26H32F6O2 — CID 123290096

IUPAC4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene
SMILESCC=CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(OC(F)=C(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H32F6O2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)26(31,32)34-21-14-15-23(22(27)16-21)33-25(30)24(28)29/h2-3,14-20H,4-13H2,1H3
InChIKeyILRZZHLIFJWPBD-UHFFFAOYSA-N
MW490.53 g/mol
LogP9.18
Rot. Bonds9

About 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene

4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene (PubChem CID 123290096) has the molecular formula C26H32F6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene.

Molecular Properties

Compound Name4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene
PubChem CID123290096
Molecular FormulaC26H32F6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene
SMILESCC=CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(OC(F)=C(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H32F6O2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)26(31,32)34-21-14-15-23(22(27)16-21)33-25(30)24(28)29/h2-3,14-20H,4-13H2,1H3
InChIKeyILRZZHLIFJWPBD-UHFFFAOYSA-N
XLogP9.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 122502215
1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene
CID 123422903
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870238
(3-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139867092
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
CID 123641656
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
CID 76699947
5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 122577214
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
CID 122502348

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene?
The IUPAC name of 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene (CID 123290096) is 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene.
What is the SMILES notation for 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene?
The canonical SMILES for 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene is CC=CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(OC(F)=C(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene?
The InChIKey is ILRZZHLIFJWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6O2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)26(31,32)34-21-14-15-23(22(27)16-21)33-25(30)24(28)29/h2-3,14-20H,4-13H2,1H3.
What are the key properties of 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene?
4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene has a molecular weight of 490.53 g/mol, XLogP of 9.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene is sourced from PubChem (CID 123290096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).