2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid

C15H3F9O4 — CID 139210770

IUPAC2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(C(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H3F9O4/c16-5-1(4(15(27)28)8(19)12(23)9(5)20)2(14(25)26)3-6(17)10(21)13(24)11(22)7(3)18/h2H,(H,25,26)(H,27,28)
InChIKeyNEWSVRRGYBDVDX-UHFFFAOYSA-N
MW418.17 g/mol
LogP3.85
Rot. Bonds4

About 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid

2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 139210770) has the molecular formula C15H3F9O4 and a molecular weight of 418.17 g/mol. Its IUPAC name is 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID139210770
Molecular FormulaC15H3F9O4
Molecular Weight418.17 g/mol
Exact Mass417.99
IUPAC Name2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(C(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H3F9O4/c16-5-1(4(15(27)28)8(19)12(23)9(5)20)2(14(25)26)3-6(17)10(21)13(24)11(22)7(3)18/h2H,(H,25,26)(H,27,28)
InChIKeyNEWSVRRGYBDVDX-UHFFFAOYSA-N
XLogP3.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid (CID 139210770) is 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(C(=O)O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is NEWSVRRGYBDVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H3F9O4/c16-5-1(4(15(27)28)8(19)12(23)9(5)20)2(14(25)26)3-6(17)10(21)13(24)11(22)7(3)18/h2H,(H,25,26)(H,27,28).
What are the key properties of 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid?
2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 418.17 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 139210770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).