6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H10FNO2 — CID 90326916

IUPAC6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C(N)=CC1F
InChIInChI=1S/C8H10FNO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-4,6H,10H2,1H3,(H,11,12)
InChIKeyUVCIGCRITYRRDV-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.83
Rot. Bonds1

About 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid

6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 90326916) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID90326916
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C(N)=CC1F
InChIInChI=1S/C8H10FNO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-4,6H,10H2,1H3,(H,11,12)
InChIKeyUVCIGCRITYRRDV-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 90326916) is 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1C=C(C(=O)O)C(N)=CC1F.
What is the InChIKey of 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is UVCIGCRITYRRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-4,6H,10H2,1H3,(H,11,12).
What are the key properties of 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 90326916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).