4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid

C17H10F6O4 — CID 88619723

IUPAC4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)=C1C(c2cc(F)c(C(=O)O)c(F)c2F)=C(F)C(F)=C(C(=O)O)C1F
InChIInChI=1S/C17H10F6O4/c1-4(2)7-8(13(21)15(23)10(12(7)20)17(26)27)5-3-6(18)9(16(24)25)14(22)11(5)19/h3,12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyABENFIBAMSTUPY-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.48
Rot. Bonds3

About 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid

4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 88619723) has the molecular formula C17H10F6O4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid
PubChem CID88619723
Molecular FormulaC17H10F6O4
Molecular Weight392.25 g/mol
Exact Mass392.05
IUPAC Name4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)=C1C(c2cc(F)c(C(=O)O)c(F)c2F)=C(F)C(F)=C(C(=O)O)C1F
InChIInChI=1S/C17H10F6O4/c1-4(2)7-8(13(21)15(23)10(12(7)20)17(26)27)5-3-6(18)9(16(24)25)14(22)11(5)19/h3,12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyABENFIBAMSTUPY-UHFFFAOYSA-N
XLogP4.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid (CID 88619723) is 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid is CC(C)=C1C(c2cc(F)c(C(=O)O)c(F)c2F)=C(F)C(F)=C(C(=O)O)C1F.
What is the InChIKey of 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is ABENFIBAMSTUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O4/c1-4(2)7-8(13(21)15(23)10(12(7)20)17(26)27)5-3-6(18)9(16(24)25)14(22)11(5)19/h3,12H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid?
4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 88619723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).