3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid

C7H6F3NO2 — CID 70214576

IUPAC3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1(F)C=C(C(=O)O)C(F)=CC1F
InChIInChI=1S/C7H6F3NO2/c8-4-1-5(9)7(10,11)2-3(4)6(12)13/h1-2,5H,11H2,(H,12,13)
InChIKeyXUJJCIWHODYZJO-UHFFFAOYSA-N
MW193.12 g/mol
LogP0.83
Rot. Bonds1

About 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid

3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70214576) has the molecular formula C7H6F3NO2 and a molecular weight of 193.12 g/mol. Its IUPAC name is 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70214576
Molecular FormulaC7H6F3NO2
Molecular Weight193.12 g/mol
Exact Mass193.04
IUPAC Name3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1(F)C=C(C(=O)O)C(F)=CC1F
InChIInChI=1S/C7H6F3NO2/c8-4-1-5(9)7(10,11)2-3(4)6(12)13/h1-2,5H,11H2,(H,12,13)
InChIKeyXUJJCIWHODYZJO-UHFFFAOYSA-N
XLogP0.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid (CID 70214576) is 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid is NC1(F)C=C(C(=O)O)C(F)=CC1F.
What is the InChIKey of 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is XUJJCIWHODYZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2/c8-4-1-5(9)7(10,11)2-3(4)6(12)13/h1-2,5H,11H2,(H,12,13).
What are the key properties of 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid?
3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 193.12 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,4,6-trifluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70214576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).