2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid

C16H17FN2O2 — CID 83207079

IUPAC2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
SMILESCCN(c1ccc(C)cc1)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-3-19(11-6-4-10(2)5-7-11)13-9-8-12(17)15(18)14(13)16(20)21/h4-9H,3,18H2,1-2H3,(H,20,21)
InChIKeyQYXJLITUBRBJHE-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.57
Rot. Bonds4

About 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid

2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid (PubChem CID 83207079) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
PubChem CID83207079
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
SMILESCCN(c1ccc(C)cc1)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-3-19(11-6-4-10(2)5-7-11)13-9-8-12(17)15(18)14(13)16(20)21/h4-9H,3,18H2,1-2H3,(H,20,21)
InChIKeyQYXJLITUBRBJHE-UHFFFAOYSA-N
XLogP3.57
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid (CID 83207079) is 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid is CCN(c1ccc(C)cc1)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid?
The InChIKey is QYXJLITUBRBJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-19(11-6-4-10(2)5-7-11)13-9-8-12(17)15(18)14(13)16(20)21/h4-9H,3,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid?
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 83207079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).