4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid

C7H7F2NO2 — CID 174933301

IUPAC4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1(F)C=CC(C(=O)O)=CC1F
InChIInChI=1S/C7H7F2NO2/c8-5-3-4(6(11)12)1-2-7(5,9)10/h1-3,5H,10H2,(H,11,12)
InChIKeyRIBCOFKYILVWDP-UHFFFAOYSA-N
MW175.13 g/mol
LogP0.53
Rot. Bonds1

About 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid

4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 174933301) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID174933301
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1(F)C=CC(C(=O)O)=CC1F
InChIInChI=1S/C7H7F2NO2/c8-5-3-4(6(11)12)1-2-7(5,9)10/h1-3,5H,10H2,(H,11,12)
InChIKeyRIBCOFKYILVWDP-UHFFFAOYSA-N
XLogP0.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 50.53
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 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid (CID 174933301) is 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid is NC1(F)C=CC(C(=O)O)=CC1F.
What is the InChIKey of 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is RIBCOFKYILVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c8-5-3-4(6(11)12)1-2-7(5,9)10/h1-3,5H,10H2,(H,11,12).
What are the key properties of 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid?
4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 175.13 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,4-difluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 174933301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).