4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid

C10H11FN2O2 — CID 164910792

IUPAC4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid
SMILES[H]/N=C/c1cc(C(=O)O)cc(F)c1NCC
InChIInChI=1S/C10H11FN2O2/c1-2-13-9-7(5-12)3-6(10(14)15)4-8(9)11/h3-5,12-13H,2H2,1H3,(H,14,15)/b12-5+
InChIKeyIPAZSMRVENQXDV-LFYBBSHMSA-N
MW210.21 g/mol
LogP1.95
Rot. Bonds4

About 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid

4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid (PubChem CID 164910792) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid.

Molecular Properties

Compound Name4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid
PubChem CID164910792
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid
SMILES[H]/N=C/c1cc(C(=O)O)cc(F)c1NCC
InChIInChI=1S/C10H11FN2O2/c1-2-13-9-7(5-12)3-6(10(14)15)4-8(9)11/h3-5,12-13H,2H2,1H3,(H,14,15)/b12-5+
InChIKeyIPAZSMRVENQXDV-LFYBBSHMSA-N
XLogP1.95
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid?
The IUPAC name of 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid (CID 164910792) is 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid.
What is the SMILES notation for 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid?
The canonical SMILES for 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid is [H]/N=C/c1cc(C(=O)O)cc(F)c1NCC.
What is the InChIKey of 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid?
The InChIKey is IPAZSMRVENQXDV-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-2-13-9-7(5-12)3-6(10(14)15)4-8(9)11/h3-5,12-13H,2H2,1H3,(H,14,15)/b12-5+.
What are the key properties of 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid?
4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid has a molecular weight of 210.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid is sourced from PubChem (CID 164910792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).