ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate

C16H17FN2O2 — CID 115544518

IUPACethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(C)c(F)c2)c1N
InChIInChI=1S/C16H17FN2O2/c1-3-21-16(20)12-5-4-6-14(15(12)18)19-11-8-7-10(2)13(17)9-11/h4-9,19H,3,18H2,1-2H3
InChIKeyDJXBTUQSVQUIQD-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.64
Rot. Bonds4

About ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate

ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate (PubChem CID 115544518) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
PubChem CID115544518
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(C)c(F)c2)c1N
InChIInChI=1S/C16H17FN2O2/c1-3-21-16(20)12-5-4-6-14(15(12)18)19-11-8-7-10(2)13(17)9-11/h4-9,19H,3,18H2,1-2H3
InChIKeyDJXBTUQSVQUIQD-UHFFFAOYSA-N
XLogP3.64
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
CID 115545226
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 113458519
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
CID 115545957
2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 29067362
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-(3-chloroanilino)benzoate
CID 70679381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate?
The IUPAC name of ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate (CID 115544518) is ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate is CCOC(=O)c1cccc(Nc2ccc(C)c(F)c2)c1N.
What is the InChIKey of ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate?
The InChIKey is DJXBTUQSVQUIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-21-16(20)12-5-4-6-14(15(12)18)19-11-8-7-10(2)13(17)9-11/h4-9,19H,3,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate?
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate has a molecular weight of 288.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate is sourced from PubChem (CID 115544518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).