3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid

C19H10F6O8 — CID 176793165

IUPAC3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(CCCc2c(F)c(F)c(F)c(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C19H10F6O8/c20-10-4(6(16(26)27)8(18(30)31)12(22)14(10)24)2-1-3-5-7(17(28)29)9(19(32)33)13(23)15(25)11(5)21/h1-3H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyMBEPODJSBKKMGK-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.49
Rot. Bonds8

About 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid

3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid (PubChem CID 176793165) has the molecular formula C19H10F6O8 and a molecular weight of 480.27 g/mol. Its IUPAC name is 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid.

Molecular Properties

Compound Name3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid
PubChem CID176793165
Molecular FormulaC19H10F6O8
Molecular Weight480.27 g/mol
Exact Mass480.03
IUPAC Name3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(CCCc2c(F)c(F)c(F)c(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C19H10F6O8/c20-10-4(6(16(26)27)8(18(30)31)12(22)14(10)24)2-1-3-5-7(17(28)29)9(19(32)33)13(23)15(25)11(5)21/h1-3H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyMBEPODJSBKKMGK-UHFFFAOYSA-N
XLogP3.49
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid?
The IUPAC name of 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid (CID 176793165) is 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid.
What is the SMILES notation for 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid?
The canonical SMILES for 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid is O=C(O)c1c(F)c(F)c(F)c(CCCc2c(F)c(F)c(F)c(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid?
The InChIKey is MBEPODJSBKKMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8/c20-10-4(6(16(26)27)8(18(30)31)12(22)14(10)24)2-1-3-5-7(17(28)29)9(19(32)33)13(23)15(25)11(5)21/h1-3H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid?
3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid has a molecular weight of 480.27 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid is sourced from PubChem (CID 176793165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).