methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate

C15H12FN3O2 — CID 62316704

IUPACmethyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(F)c(C#N)c2)ccc1N
InChIInChI=1S/C15H12FN3O2/c1-21-15(20)12-7-11(3-5-14(12)18)19-10-2-4-13(16)9(6-10)8-17/h2-7,19H,18H2,1H3
InChIKeyKONGPFZGKOIUIK-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate

methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate (PubChem CID 62316704) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
PubChem CID62316704
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Namemethyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(F)c(C#N)c2)ccc1N
InChIInChI=1S/C15H12FN3O2/c1-21-15(20)12-7-11(3-5-14(12)18)19-10-2-4-13(16)9(6-10)8-17/h2-7,19H,18H2,1H3
InChIKeyKONGPFZGKOIUIK-UHFFFAOYSA-N
XLogP2.81
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571491
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate (CID 62316704) is methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate is COC(=O)c1cc(Nc2ccc(F)c(C#N)c2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate?
The InChIKey is KONGPFZGKOIUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-21-15(20)12-7-11(3-5-14(12)18)19-10-2-4-13(16)9(6-10)8-17/h2-7,19H,18H2,1H3.
What are the key properties of methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate?
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate has a molecular weight of 285.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate is sourced from PubChem (CID 62316704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).