5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H10FNO2 — CID 89383400

IUPAC5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)CC(N)=CC=C1F
InChIInChI=1S/C8H10FNO2/c1-8(7(11)12)4-5(10)2-3-6(8)9/h2-3H,4,10H2,1H3,(H,11,12)
InChIKeyOXOPNFUTPFWHEW-UHFFFAOYSA-N
MW171.17 g/mol
LogP1.18
Rot. Bonds1

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

5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 89383400) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID89383400
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)CC(N)=CC=C1F
InChIInChI=1S/C8H10FNO2/c1-8(7(11)12)4-5(10)2-3-6(8)9/h2-3H,4,10H2,1H3,(H,11,12)
InChIKeyOXOPNFUTPFWHEW-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 89383400) is 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)CC(N)=CC=C1F.
What is the InChIKey of 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OXOPNFUTPFWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-8(7(11)12)4-5(10)2-3-6(8)9/h2-3H,4,10H2,1H3,(H,11,12).
What are the key properties of 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 89383400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).