3-amino-2-ethyl-4-fluorobenzoic acid

C9H10FNO2 — CID 52911049

IUPAC3-amino-2-ethyl-4-fluorobenzoic acid
SMILESCCc1c(C(=O)O)ccc(F)c1N
InChIInChI=1S/C9H10FNO2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyKTBSPSAPTUSPLA-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.67
Rot. Bonds2

About 3-amino-2-ethyl-4-fluorobenzoic acid

3-amino-2-ethyl-4-fluorobenzoic acid (PubChem CID 52911049) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 3-amino-2-ethyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-amino-2-ethyl-4-fluorobenzoic acid
PubChem CID52911049
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name3-amino-2-ethyl-4-fluorobenzoic acid
SMILESCCc1c(C(=O)O)ccc(F)c1N
InChIInChI=1S/C9H10FNO2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyKTBSPSAPTUSPLA-UHFFFAOYSA-N
XLogP1.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethyl-4-fluorobenzoic acid?
The IUPAC name of 3-amino-2-ethyl-4-fluorobenzoic acid (CID 52911049) is 3-amino-2-ethyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-amino-2-ethyl-4-fluorobenzoic acid?
The canonical SMILES for 3-amino-2-ethyl-4-fluorobenzoic acid is CCc1c(C(=O)O)ccc(F)c1N.
What is the InChIKey of 3-amino-2-ethyl-4-fluorobenzoic acid?
The InChIKey is KTBSPSAPTUSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4H,2,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-2-ethyl-4-fluorobenzoic acid?
3-amino-2-ethyl-4-fluorobenzoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethyl-4-fluorobenzoic acid is sourced from PubChem (CID 52911049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).