3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid

C7H8FNO2 — CID 70399822

IUPAC3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(F)(C(=O)O)CC=C1
InChIInChI=1S/C7H8FNO2/c8-7(6(10)11)3-1-2-5(9)4-7/h1-2,4H,3,9H2,(H,10,11)
InChIKeyZHWSHYSXGOXEDI-UHFFFAOYSA-N
MW157.14 g/mol
LogP0.58
Rot. Bonds1

About 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid

3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70399822) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70399822
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(F)(C(=O)O)CC=C1
InChIInChI=1S/C7H8FNO2/c8-7(6(10)11)3-1-2-5(9)4-7/h1-2,4H,3,9H2,(H,10,11)
InChIKeyZHWSHYSXGOXEDI-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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 70399822) is 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid is NC1=CC(F)(C(=O)O)CC=C1.
What is the InChIKey of 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZHWSHYSXGOXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c8-7(6(10)11)3-1-2-5(9)4-7/h1-2,4H,3,9H2,(H,10,11).
What are the key properties of 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
3-amino-1-fluorocyclohexa-2,4-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 3-amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70399822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).