4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate

C20H26F4O4 — CID 91726947

IUPAC4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C20H26F4O4/c1-2-3-4-5-6-7-13-27-18(25)11-12-19(26)28-14-15-16(20(22,23)24)9-8-10-17(15)21/h8-10H,2-7,11-14H2,1H3
InChIKeyUTXRYTHMBWTBOZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.57
Rot. Bonds12

About 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate (PubChem CID 91726947) has the molecular formula C20H26F4O4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
PubChem CID91726947
Molecular FormulaC20H26F4O4
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C20H26F4O4/c1-2-3-4-5-6-7-13-27-18(25)11-12-19(26)28-14-15-16(20(22,23)24)9-8-10-17(15)21/h8-10H,2-7,11-14H2,1H3
InChIKeyUTXRYTHMBWTBOZ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate with MolForge

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Related Compounds

5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
CID 91718101
2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 91727031
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate?
The IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate (CID 91726947) is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate?
The canonical SMILES for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate is CCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate?
The InChIKey is UTXRYTHMBWTBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O4/c1-2-3-4-5-6-7-13-27-18(25)11-12-19(26)28-14-15-16(20(22,23)24)9-8-10-17(15)21/h8-10H,2-7,11-14H2,1H3.
What are the key properties of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate?
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate has a molecular weight of 406.42 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate is sourced from PubChem (CID 91726947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).