methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate

C15H14F2N2O2 — CID 62227778

IUPACmethyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2F)ccc1N
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)12-7-11(4-5-14(12)18)19-8-9-2-3-10(16)6-13(9)17/h2-7,19H,8,18H2,1H3
InChIKeyRJGDFMMONDHYFA-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate

methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate (PubChem CID 62227778) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
PubChem CID62227778
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2F)ccc1N
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)12-7-11(4-5-14(12)18)19-8-9-2-3-10(16)6-13(9)17/h2-7,19H,8,18H2,1H3
InChIKeyRJGDFMMONDHYFA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate (CID 62227778) is methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate is COC(=O)c1cc(NCc2ccc(F)cc2F)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate?
The InChIKey is RJGDFMMONDHYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-21-15(20)12-7-11(4-5-14(12)18)19-8-9-2-3-10(16)6-13(9)17/h2-7,19H,8,18H2,1H3.
What are the key properties of methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate?
methyl 2-amino-5-[(2,4-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-5-[(2,4-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 62227778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).