1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene

C23H23F7O2 — CID 134222769

IUPAC1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
SMILESCCOCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C23H23F7O2/c1-2-31-10-9-13-3-5-14(6-4-13)16-7-8-17(21(27)20(16)26)23(29,30)32-15-11-18(24)22(28)19(25)12-15/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyOAPSUMDOOFGWKO-UHFFFAOYSA-N
MW464.42 g/mol
LogP7.21
Rot. Bonds8

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

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene (PubChem CID 134222769) has the molecular formula C23H23F7O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
PubChem CID134222769
Molecular FormulaC23H23F7O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
SMILESCCOCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C23H23F7O2/c1-2-31-10-9-13-3-5-14(6-4-13)16-7-8-17(21(27)20(16)26)23(29,30)32-15-11-18(24)22(28)19(25)12-15/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyOAPSUMDOOFGWKO-UHFFFAOYSA-N
XLogP7.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
CID 134222816
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222847
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59327907
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene (CID 134222769) is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene is CCOCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene?
The InChIKey is OAPSUMDOOFGWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7O2/c1-2-31-10-9-13-3-5-14(6-4-13)16-7-8-17(21(27)20(16)26)23(29,30)32-15-11-18(24)22(28)19(25)12-15/h7-8,11-14H,2-6,9-10H2,1H3.
What are the key properties of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene?
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene has a molecular weight of 464.42 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 134222769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).