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

C15H16F4O4 — CID 91726949

IUPAC4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C15H16F4O4/c1-2-8-22-13(20)6-7-14(21)23-9-10-11(15(17,18)19)4-3-5-12(10)16/h3-5H,2,6-9H2,1H3
InChIKeyOFSRBTSSMHJSIT-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.62
Rot. Bonds7

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

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate (PubChem CID 91726949) has the molecular formula C15H16F4O4 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
PubChem CID91726949
Molecular FormulaC15H16F4O4
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C15H16F4O4/c1-2-8-22-13(20)6-7-14(21)23-9-10-11(15(17,18)19)4-3-5-12(10)16/h3-5H,2,6-9H2,1H3
InChIKeyOFSRBTSSMHJSIT-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 91727031
1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
CID 91718101
1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
CID 91715797
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
CID 63668218
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene
CID 130204928
7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
CID 22387504

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate?
The IUPAC name of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate (CID 91726949) is 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate?
The canonical SMILES for 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate?
The InChIKey is OFSRBTSSMHJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O4/c1-2-8-22-13(20)6-7-14(21)23-9-10-11(15(17,18)19)4-3-5-12(10)16/h3-5H,2,6-9H2,1H3.
What are the key properties of 4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate?
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate has a molecular weight of 336.28 g/mol, XLogP of 3.62, 7 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-propyl butanedioate is sourced from PubChem (CID 91726949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).