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

C7H7F2NO2 — CID 151110301

IUPAC3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(C(=O)O)C(F)(F)C=C1
InChIInChI=1S/C7H7F2NO2/c8-7(9)2-1-4(10)3-5(7)6(11)12/h1-3,5H,10H2,(H,11,12)
InChIKeyMPZGDKVBVZMTPU-UHFFFAOYSA-N
MW175.13 g/mol
LogP0.73
Rot. Bonds1

About 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151110301) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151110301
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(C(=O)O)C(F)(F)C=C1
InChIInChI=1S/C7H7F2NO2/c8-7(9)2-1-4(10)3-5(7)6(11)12/h1-3,5H,10H2,(H,11,12)
InChIKeyMPZGDKVBVZMTPU-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (CID 151110301) is 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is NC1=CC(C(=O)O)C(F)(F)C=C1.
What is the InChIKey of 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MPZGDKVBVZMTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c8-7(9)2-1-4(10)3-5(7)6(11)12/h1-3,5H,10H2,(H,11,12).
What are the key properties of 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 175.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).