methyl 3,4-diamino-5-(difluoromethoxy)benzoate

C9H10F2N2O3 — CID 171030762

IUPACmethyl 3,4-diamino-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N)c(N)c(OC(F)F)c1
InChIInChI=1S/C9H10F2N2O3/c1-15-8(14)4-2-5(12)7(13)6(3-4)16-9(10)11/h2-3,9H,12-13H2,1H3
InChIKeyAXJJNIGAVIPTEQ-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.24
Rot. Bonds3

About methyl 3,4-diamino-5-(difluoromethoxy)benzoate

methyl 3,4-diamino-5-(difluoromethoxy)benzoate (PubChem CID 171030762) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 3,4-diamino-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-5-(difluoromethoxy)benzoate
PubChem CID171030762
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namemethyl 3,4-diamino-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N)c(N)c(OC(F)F)c1
InChIInChI=1S/C9H10F2N2O3/c1-15-8(14)4-2-5(12)7(13)6(3-4)16-9(10)11/h2-3,9H,12-13H2,1H3
InChIKeyAXJJNIGAVIPTEQ-UHFFFAOYSA-N
XLogP1.24
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.24
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 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate
CID 169233884
methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 134411249
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
CID 166556203
methyl 5-amino-6-(difluoromethyl)pyridine-3-carboxylate
CID 130094865
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3,4-diamino-5-(difluoromethoxy)benzoate (CID 171030762) is methyl 3,4-diamino-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3,4-diamino-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3,4-diamino-5-(difluoromethoxy)benzoate is COC(=O)c1cc(N)c(N)c(OC(F)F)c1.
What is the InChIKey of methyl 3,4-diamino-5-(difluoromethoxy)benzoate?
The InChIKey is AXJJNIGAVIPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-15-8(14)4-2-5(12)7(13)6(3-4)16-9(10)11/h2-3,9H,12-13H2,1H3.
What are the key properties of methyl 3,4-diamino-5-(difluoromethoxy)benzoate?
methyl 3,4-diamino-5-(difluoromethoxy)benzoate has a molecular weight of 232.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 171030762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).