2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid

C23H19F4NO4 — CID 18724040

IUPAC2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid
SMILESCC1=CC(C)(C)N2CCCc3c(O)c(C(=O)c4c(F)c(F)c(F)c(F)c4C(=O)O)cc1c32
InChIInChI=1S/C23H19F4NO4/c1-9-8-23(2,3)28-6-4-5-10-19(28)11(9)7-12(20(10)29)21(30)13-14(22(31)32)16(25)18(27)17(26)15(13)24/h7-8,29H,4-6H2,1-3H3,(H,31,32)
InChIKeyJIKCTJWRADEPFU-UHFFFAOYSA-N
MW449.40 g/mol
LogP4.83
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid

2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid (PubChem CID 18724040) has the molecular formula C23H19F4NO4 and a molecular weight of 449.40 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid
PubChem CID18724040
Molecular FormulaC23H19F4NO4
Molecular Weight449.40 g/mol
Exact Mass449.13
IUPAC Name2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid
SMILESCC1=CC(C)(C)N2CCCc3c(O)c(C(=O)c4c(F)c(F)c(F)c(F)c4C(=O)O)cc1c32
InChIInChI=1S/C23H19F4NO4/c1-9-8-23(2,3)28-6-4-5-10-19(28)11(9)7-12(20(10)29)21(30)13-14(22(31)32)16(25)18(27)17(26)15(13)24/h7-8,29H,4-6H2,1-3H3,(H,31,32)
InChIKeyJIKCTJWRADEPFU-UHFFFAOYSA-N
XLogP4.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid (CID 18724040) is 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid is CC1=CC(C)(C)N2CCCc3c(O)c(C(=O)c4c(F)c(F)c(F)c(F)c4C(=O)O)cc1c32.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid?
The InChIKey is JIKCTJWRADEPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO4/c1-9-8-23(2,3)28-6-4-5-10-19(28)11(9)7-12(20(10)29)21(30)13-14(22(31)32)16(25)18(27)17(26)15(13)24/h7-8,29H,4-6H2,1-3H3,(H,31,32).
What are the key properties of 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid?
2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid has a molecular weight of 449.40 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(8-hydroxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-7-carbonyl)benzoic acid is sourced from PubChem (CID 18724040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).