6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C9H12FNO2 — CID 69425236

IUPAC6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCNC1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C9H12FNO2/c1-2-11-9(10)6-4-3-5-7(9)8(12)13/h3-7,11H,2H2,1H3,(H,12,13)
InChIKeyJMHBQERVMARCFG-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.09
Rot. Bonds3

About 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69425236) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69425236
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCNC1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C9H12FNO2/c1-2-11-9(10)6-4-3-5-7(9)8(12)13/h3-7,11H,2H2,1H3,(H,12,13)
InChIKeyJMHBQERVMARCFG-UHFFFAOYSA-N
XLogP1.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 69425236) is 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is CCNC1(F)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JMHBQERVMARCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-2-11-9(10)6-4-3-5-7(9)8(12)13/h3-7,11H,2H2,1H3,(H,12,13).
What are the key properties of 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69425236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).