ethyl 3-amino-4-(3,5-difluoroanilino)benzoate

C15H14F2N2O2 — CID 61306739

IUPACethyl 3-amino-4-(3,5-difluoroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(F)cc(F)c2)c(N)c1
InChIInChI=1S/C15H14F2N2O2/c1-2-21-15(20)9-3-4-14(13(18)5-9)19-12-7-10(16)6-11(17)8-12/h3-8,19H,2,18H2,1H3
InChIKeyQIDMZQBAALXPAR-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.47
Rot. Bonds4

About ethyl 3-amino-4-(3,5-difluoroanilino)benzoate

ethyl 3-amino-4-(3,5-difluoroanilino)benzoate (PubChem CID 61306739) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 3-amino-4-(3,5-difluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(3,5-difluoroanilino)benzoate
PubChem CID61306739
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Nameethyl 3-amino-4-(3,5-difluoroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(F)cc(F)c2)c(N)c1
InChIInChI=1S/C15H14F2N2O2/c1-2-21-15(20)9-3-4-14(13(18)5-9)19-12-7-10(16)6-11(17)8-12/h3-8,19H,2,18H2,1H3
InChIKeyQIDMZQBAALXPAR-UHFFFAOYSA-N
XLogP3.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.47
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 3-amino-4-(4-methylsulfanylanilino)benzoate
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ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
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CID 61307975
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(3,5-difluoroanilino)benzoate?
The IUPAC name of ethyl 3-amino-4-(3,5-difluoroanilino)benzoate (CID 61306739) is ethyl 3-amino-4-(3,5-difluoroanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(3,5-difluoroanilino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(3,5-difluoroanilino)benzoate is CCOC(=O)c1ccc(Nc2cc(F)cc(F)c2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(3,5-difluoroanilino)benzoate?
The InChIKey is QIDMZQBAALXPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-2-21-15(20)9-3-4-14(13(18)5-9)19-12-7-10(16)6-11(17)8-12/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-4-(3,5-difluoroanilino)benzoate?
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate has a molecular weight of 292.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(3,5-difluoroanilino)benzoate is sourced from PubChem (CID 61306739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).