ethyl 4-amino-3-(2,5-difluoroanilino)benzoate

C15H14F2N2O2 — CID 82776005

IUPACethyl 4-amino-3-(2,5-difluoroanilino)benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2cc(F)ccc2F)c1
InChIInChI=1S/C15H14F2N2O2/c1-2-21-15(20)9-3-6-12(18)14(7-9)19-13-8-10(16)4-5-11(13)17/h3-8,19H,2,18H2,1H3
InChIKeyIGOXCSQDHJYOSJ-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.47
Rot. Bonds4

About ethyl 4-amino-3-(2,5-difluoroanilino)benzoate

ethyl 4-amino-3-(2,5-difluoroanilino)benzoate (PubChem CID 82776005) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 4-amino-3-(2,5-difluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2,5-difluoroanilino)benzoate
PubChem CID82776005
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Nameethyl 4-amino-3-(2,5-difluoroanilino)benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2cc(F)ccc2F)c1
InChIInChI=1S/C15H14F2N2O2/c1-2-21-15(20)9-3-6-12(18)14(7-9)19-13-8-10(16)4-5-11(13)17/h3-8,19H,2,18H2,1H3
InChIKeyIGOXCSQDHJYOSJ-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 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
4-amino-3-(5-bromo-2-fluoroanilino)-N-ethylbenzamide
CID 63360656
4-amino-3-(2-bromo-5-fluoroanilino)-N-ethylbenzamide
CID 107634456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2,5-difluoroanilino)benzoate?
The IUPAC name of ethyl 4-amino-3-(2,5-difluoroanilino)benzoate (CID 82776005) is ethyl 4-amino-3-(2,5-difluoroanilino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2,5-difluoroanilino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2,5-difluoroanilino)benzoate is CCOC(=O)c1ccc(N)c(Nc2cc(F)ccc2F)c1.
What is the InChIKey of ethyl 4-amino-3-(2,5-difluoroanilino)benzoate?
The InChIKey is IGOXCSQDHJYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-2-21-15(20)9-3-6-12(18)14(7-9)19-13-8-10(16)4-5-11(13)17/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 4-amino-3-(2,5-difluoroanilino)benzoate?
ethyl 4-amino-3-(2,5-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 4-amino-3-(2,5-difluoroanilino)benzoate is sourced from PubChem (CID 82776005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).