5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

C25H31F7O2 — CID 122578041

IUPAC5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCCCC1=CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H31F7O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(28,29)33-20-14-21(26)23(22(27)15-20)34-25(30,31)32/h6,14-15,17-19H,2-5,7-13H2,1H3
InChIKeyKLXLEMYDNANWGK-UHFFFAOYSA-N
MW496.51 g/mol
LogP8.95
Rot. Bonds9

About 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 122578041) has the molecular formula C25H31F7O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID122578041
Molecular FormulaC25H31F7O2
Molecular Weight496.51 g/mol
Exact Mass496.22
IUPAC Name5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCCCC1=CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H31F7O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(28,29)33-20-14-21(26)23(22(27)15-20)34-25(30,31)32/h6,14-15,17-19H,2-5,7-13H2,1H3
InChIKeyKLXLEMYDNANWGK-UHFFFAOYSA-N
XLogP8.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 58.95
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

2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene
CID 122578069
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
CID 122502096
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
CID 122502186
5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122503825
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene
CID 122578021
4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
CID 122578196
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane
CID 122578072
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine
CID 122578211
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 122578041) is 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is CCCCCC1=CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is KLXLEMYDNANWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F7O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(28,29)33-20-14-21(26)23(22(27)15-20)34-25(30,31)32/h6,14-15,17-19H,2-5,7-13H2,1H3.
What are the key properties of 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 496.51 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 122578041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).