5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

C7H7F2NO2 — CID 150321579

IUPAC5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC=CC(F)(C(=O)O)C1F
InChIInChI=1S/C7H7F2NO2/c8-5-4(10)2-1-3-7(5,9)6(11)12/h1-3,5H,10H2,(H,11,12)
InChIKeyGNTBABXGSRRIKI-UHFFFAOYSA-N
MW175.13 g/mol
LogP0.53
Rot. Bonds1

About 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150321579) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150321579
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC=CC(F)(C(=O)O)C1F
InChIInChI=1S/C7H7F2NO2/c8-5-4(10)2-1-3-7(5,9)6(11)12/h1-3,5H,10H2,(H,11,12)
InChIKeyGNTBABXGSRRIKI-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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (CID 150321579) is 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is NC1=CC=CC(F)(C(=O)O)C1F.
What is the InChIKey of 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GNTBABXGSRRIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c8-5-4(10)2-1-3-7(5,9)6(11)12/h1-3,5H,10H2,(H,11,12).
What are the key properties of 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
5-amino-1,6-difluorocyclohexa-2,4-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 5-amino-1,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150321579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).