2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine

C9H10F4N2O2 — CID 143363599

IUPAC2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine
SMILESCN.NC1=C(C(=O)O)C(F)=C(F)C(F)=C(F)C1
InChIInChI=1S/C8H5F4NO2.CH5N/c9-2-1-3(13)4(8(14)15)6(11)7(12)5(2)10;1-2/h1,13H2,(H,14,15);2H2,1H3
InChIKeyJOOCGAKYEMYLQW-UHFFFAOYSA-N
MW254.18 g/mol
LogP1.56
Rot. Bonds1

About 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine

2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine (PubChem CID 143363599) has the molecular formula C9H10F4N2O2 and a molecular weight of 254.18 g/mol. Its IUPAC name is 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine.

Molecular Properties

Compound Name2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine
PubChem CID143363599
Molecular FormulaC9H10F4N2O2
Molecular Weight254.18 g/mol
Exact Mass254.07
IUPAC Name2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine
SMILESCN.NC1=C(C(=O)O)C(F)=C(F)C(F)=C(F)C1
InChIInChI=1S/C8H5F4NO2.CH5N/c9-2-1-3(13)4(8(14)15)6(11)7(12)5(2)10;1-2/h1,13H2,(H,14,15);2H2,1H3
InChIKeyJOOCGAKYEMYLQW-UHFFFAOYSA-N
XLogP1.56
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine?
The IUPAC name of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine (CID 143363599) is 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine.
What is the SMILES notation for 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine?
The canonical SMILES for 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine is CN.NC1=C(C(=O)O)C(F)=C(F)C(F)=C(F)C1.
What is the InChIKey of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine?
The InChIKey is JOOCGAKYEMYLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2.CH5N/c9-2-1-3(13)4(8(14)15)6(11)7(12)5(2)10;1-2/h1,13H2,(H,14,15);2H2,1H3.
What are the key properties of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine?
2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine has a molecular weight of 254.18 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid;methanamine is sourced from PubChem (CID 143363599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).