methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate

C15H14F2N2O2 — CID 115546176

IUPACmethyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cc(F)ccc2F)c1N
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)11-3-2-4-13(14(11)18)19-8-9-7-10(16)5-6-12(9)17/h2-7,19H,8,18H2,1H3
InChIKeyKGSGFYZPXSUMER-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate

methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate (PubChem CID 115546176) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
PubChem CID115546176
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cc(F)ccc2F)c1N
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)11-3-2-4-13(14(11)18)19-8-9-7-10(16)5-6-12(9)17/h2-7,19H,8,18H2,1H3
InChIKeyKGSGFYZPXSUMER-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
CID 115992748
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate (CID 115546176) is methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate is COC(=O)c1cccc(NCc2cc(F)ccc2F)c1N.
What is the InChIKey of methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate?
The InChIKey is KGSGFYZPXSUMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-21-15(20)11-3-2-4-13(14(11)18)19-8-9-7-10(16)5-6-12(9)17/h2-7,19H,8,18H2,1H3.
What are the key properties of methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate?
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate has a molecular weight of 292.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 115546176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).