2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane

C29H33F7O2 — CID 118592700

IUPAC2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(CCc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)CC2)OC1
InChIInChI=1S/C29H33F7O2/c1-2-3-18-7-13-25(37-16-18)19-8-4-17(5-9-19)6-10-20-11-12-22(27(33)26(20)32)29(35,36)38-21-14-23(30)28(34)24(31)15-21/h11-12,14-15,17-19,25H,2-10,13,16H2,1H3
InChIKeyOVVWLOKQWOCWQJ-UHFFFAOYSA-N
MW546.57 g/mol
LogP8.84
Rot. Bonds9

About 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane

2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane (PubChem CID 118592700) has the molecular formula C29H33F7O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
PubChem CID118592700
Molecular FormulaC29H33F7O2
Molecular Weight546.57 g/mol
Exact Mass546.24
IUPAC Name2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(CCc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)CC2)OC1
InChIInChI=1S/C29H33F7O2/c1-2-3-18-7-13-25(37-16-18)19-8-4-17(5-9-19)6-10-20-11-12-22(27(33)26(20)32)29(35,36)38-21-14-23(30)28(34)24(31)15-21/h11-12,14-15,17-19,25H,2-10,13,16H2,1H3
InChIKeyOVVWLOKQWOCWQJ-UHFFFAOYSA-N
XLogP8.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane
CID 118858617
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane
CID 89280327
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane
CID 129159532
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280353
5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane (CID 118592700) is 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(CCc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)CC2)OC1.
What is the InChIKey of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane?
The InChIKey is OVVWLOKQWOCWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F7O2/c1-2-3-18-7-13-25(37-16-18)19-8-4-17(5-9-19)6-10-20-11-12-22(27(33)26(20)32)29(35,36)38-21-14-23(30)28(34)24(31)15-21/h11-12,14-15,17-19,25H,2-10,13,16H2,1H3.
What are the key properties of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane?
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane has a molecular weight of 546.57 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 118592700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).