2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C9H12FNO2 — CID 151879581

IUPAC2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(F)=C(N)C1(C)C(=O)O
InChIInChI=1S/C9H12FNO2/c1-5-3-4-6(10)7(11)9(5,2)8(12)13/h3-5H,11H2,1-2H3,(H,12,13)
InChIKeySOKRBCOLWBKIPV-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.42
Rot. Bonds1

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

2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151879581) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151879581
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(F)=C(N)C1(C)C(=O)O
InChIInChI=1S/C9H12FNO2/c1-5-3-4-6(10)7(11)9(5,2)8(12)13/h3-5H,11H2,1-2H3,(H,12,13)
InChIKeySOKRBCOLWBKIPV-UHFFFAOYSA-N
XLogP1.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 151879581) is 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1C=CC(F)=C(N)C1(C)C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SOKRBCOLWBKIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5-3-4-6(10)7(11)9(5,2)8(12)13/h3-5H,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151879581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).