6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H10FNO2 — CID 70555495

IUPAC6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(CF)C=CC=CC1C(=O)O
InChIInChI=1S/C8H10FNO2/c9-5-8(10)4-2-1-3-6(8)7(11)12/h1-4,6H,5,10H2,(H,11,12)
InChIKeyAHLVGFZLSLYLBO-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.48
Rot. Bonds2

About 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70555495) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70555495
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(CF)C=CC=CC1C(=O)O
InChIInChI=1S/C8H10FNO2/c9-5-8(10)4-2-1-3-6(8)7(11)12/h1-4,6H,5,10H2,(H,11,12)
InChIKeyAHLVGFZLSLYLBO-UHFFFAOYSA-N
XLogP0.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70555495) is 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is NC1(CF)C=CC=CC1C(=O)O.
What is the InChIKey of 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is AHLVGFZLSLYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c9-5-8(10)4-2-1-3-6(8)7(11)12/h1-4,6H,5,10H2,(H,11,12).
What are the key properties of 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70555495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).