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

C8H5F4NO2 — CID 143363600

IUPAC2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESNC1=C(C(=O)O)C(F)=C(F)C(F)=C(F)C1
InChIInChI=1S/C8H5F4NO2/c9-2-1-3(13)4(8(14)15)6(11)7(12)5(2)10/h1,13H2,(H,14,15)
InChIKeyAAHNRMMCIRFWOM-UHFFFAOYSA-N
MW223.12 g/mol
LogP1.99
Rot. Bonds1

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

2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 143363600) has the molecular formula C8H5F4NO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID143363600
Molecular FormulaC8H5F4NO2
Molecular Weight223.12 g/mol
Exact Mass223.03
IUPAC Name2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESNC1=C(C(=O)O)C(F)=C(F)C(F)=C(F)C1
InChIInChI=1S/C8H5F4NO2/c9-2-1-3(13)4(8(14)15)6(11)7(12)5(2)10/h1,13H2,(H,14,15)
InChIKeyAAHNRMMCIRFWOM-UHFFFAOYSA-N
XLogP1.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid (CID 143363600) is 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid is 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?
The InChIKey is AAHNRMMCIRFWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2/c9-2-1-3(13)4(8(14)15)6(11)7(12)5(2)10/h1,13H2,(H,14,15).
What are the key properties of 2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid?
2-amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 223.12 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 143363600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).