4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid

C7H8FNO2 — CID 67910517

IUPAC4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1(F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C7H8FNO2/c8-7(9)3-1-5(2-4-7)6(10)11/h1-3H,4,9H2,(H,10,11)
InChIKeyWTRJWWWBUQKIHT-UHFFFAOYSA-N
MW157.14 g/mol
LogP0.58
Rot. Bonds1

About 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid

4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 67910517) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID67910517
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1(F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C7H8FNO2/c8-7(9)3-1-5(2-4-7)6(10)11/h1-3H,4,9H2,(H,10,11)
InChIKeyWTRJWWWBUQKIHT-UHFFFAOYSA-N
XLogP0.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 50.58
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-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid (CID 67910517) is 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid is NC1(F)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WTRJWWWBUQKIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c8-7(9)3-1-5(2-4-7)6(10)11/h1-3H,4,9H2,(H,10,11).
What are the key properties of 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 157.14 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 67910517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).