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

C14H12F2N2O2 — CID 61307073

IUPACmethyl 2-amino-5-(3,4-difluoroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C14H12F2N2O2/c1-20-14(19)10-6-8(3-5-13(10)17)18-9-2-4-11(15)12(16)7-9/h2-7,18H,17H2,1H3
InChIKeyDEPKIYODFBZNHV-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.08
Rot. Bonds3

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

methyl 2-amino-5-(3,4-difluoroanilino)benzoate (PubChem CID 61307073) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 2-amino-5-(3,4-difluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3,4-difluoroanilino)benzoate
PubChem CID61307073
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 2-amino-5-(3,4-difluoroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C14H12F2N2O2/c1-20-14(19)10-6-8(3-5-13(10)17)18-9-2-4-11(15)12(16)7-9/h2-7,18H,17H2,1H3
InChIKeyDEPKIYODFBZNHV-UHFFFAOYSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.08
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

methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
1-[2-amino-5-(4-fluoro-3-methylanilino)phenyl]ethanone
CID 104612747
2-amino-5-(4-fluoro-3-methylanilino)benzamide
CID 62814148
methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3,4-difluoroanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(3,4-difluoroanilino)benzoate (CID 61307073) is methyl 2-amino-5-(3,4-difluoroanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3,4-difluoroanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(3,4-difluoroanilino)benzoate is COC(=O)c1cc(Nc2ccc(F)c(F)c2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3,4-difluoroanilino)benzoate?
The InChIKey is DEPKIYODFBZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-20-14(19)10-6-8(3-5-13(10)17)18-9-2-4-11(15)12(16)7-9/h2-7,18H,17H2,1H3.
What are the key properties of methyl 2-amino-5-(3,4-difluoroanilino)benzoate?
methyl 2-amino-5-(3,4-difluoroanilino)benzoate has a molecular weight of 278.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3,4-difluoroanilino)benzoate is sourced from PubChem (CID 61307073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).