1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C9H12FNO2 — CID 150171058

IUPAC1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(F)C(C)C(N)(C(=O)O)C=C1
InChIInChI=1S/C9H12FNO2/c1-5-3-4-9(11,8(12)13)6(2)7(5)10/h3-4,6H,11H2,1-2H3,(H,12,13)
InChIKeyFJLBKASKGWQILP-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.22
Rot. Bonds1

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

1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150171058) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150171058
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(F)C(C)C(N)(C(=O)O)C=C1
InChIInChI=1S/C9H12FNO2/c1-5-3-4-9(11,8(12)13)6(2)7(5)10/h3-4,6H,11H2,1-2H3,(H,12,13)
InChIKeyFJLBKASKGWQILP-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 150171058) is 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C(F)C(C)C(N)(C(=O)O)C=C1.
What is the InChIKey of 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FJLBKASKGWQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5-3-4-9(11,8(12)13)6(2)7(5)10/h3-4,6H,11H2,1-2H3,(H,12,13).
What are the key properties of 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150171058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).