2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane

C28H29F9O3 — CID 89280423

IUPAC2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
SMILESCCCC1CCC(C(F)(F)Oc2cc(F)c(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2)OC1
InChIInChI=1S/C28H29F9O3/c1-2-3-15-4-9-24(38-14-15)28(36,37)40-18-10-20(29)25(21(30)11-18)16-5-7-17(8-6-16)27(34,35)39-19-12-22(31)26(33)23(32)13-19/h10-13,15-17,24H,2-9,14H2,1H3
InChIKeyXYHVULJGTRMQBH-UHFFFAOYSA-N
MW584.52 g/mol
LogP8.89
Rot. Bonds9

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

2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane (PubChem CID 89280423) has the molecular formula C28H29F9O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane.

Molecular Properties

Compound Name2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
PubChem CID89280423
Molecular FormulaC28H29F9O3
Molecular Weight584.52 g/mol
Exact Mass584.20
IUPAC Name2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
SMILESCCCC1CCC(C(F)(F)Oc2cc(F)c(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2)OC1
InChIInChI=1S/C28H29F9O3/c1-2-3-15-4-9-24(38-14-15)28(36,37)40-18-10-20(29)25(21(30)11-18)16-5-7-17(8-6-16)27(34,35)39-19-12-22(31)26(33)23(32)13-19/h10-13,15-17,24H,2-9,14H2,1H3
InChIKeyXYHVULJGTRMQBH-UHFFFAOYSA-N
XLogP8.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
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
2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280353
2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane
CID 90296477
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
CID 135223858
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane?
The IUPAC name of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane (CID 89280423) is 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane.
What is the SMILES notation for 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane?
The canonical SMILES for 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane is CCCC1CCC(C(F)(F)Oc2cc(F)c(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2)OC1.
What is the InChIKey of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane?
The InChIKey is XYHVULJGTRMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F9O3/c1-2-3-15-4-9-24(38-14-15)28(36,37)40-18-10-20(29)25(21(30)11-18)16-5-7-17(8-6-16)27(34,35)39-19-12-22(31)26(33)23(32)13-19/h10-13,15-17,24H,2-9,14H2,1H3.
What are the key properties of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane?
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane has a molecular weight of 584.52 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane is sourced from PubChem (CID 89280423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).