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

C16H17FN2O2 — CID 115934746

IUPACethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O2/c1-3-21-16(20)13-5-4-6-14(18)15(13)19(2)12-9-7-11(17)8-10-12/h4-10H,3,18H2,1-2H3
InChIKeyXPPCDKAZWUHZPP-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.35
Rot. Bonds4

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

ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate (PubChem CID 115934746) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
PubChem CID115934746
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O2/c1-3-21-16(20)13-5-4-6-14(18)15(13)19(2)12-9-7-11(17)8-10-12/h4-10H,3,18H2,1-2H3
InChIKeyXPPCDKAZWUHZPP-UHFFFAOYSA-N
XLogP3.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 115935077
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
2-N-(4-fluorophenyl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115550393
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 113476165
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate?
The IUPAC name of ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate (CID 115934746) is ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate is CCOC(=O)c1cccc(N)c1N(C)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate?
The InChIKey is XPPCDKAZWUHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-21-16(20)13-5-4-6-14(18)15(13)19(2)12-9-7-11(17)8-10-12/h4-10H,3,18H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate?
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate has a molecular weight of 288.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate is sourced from PubChem (CID 115934746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).