methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate

C13H14F2N2O3 — CID 169233884

IUPACmethyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(/C=N/C2CC2)c(N)c(OC(F)F)c1
InChIInChI=1S/C13H14F2N2O3/c1-19-12(18)7-4-8(6-17-9-2-3-9)11(16)10(5-7)20-13(14)15/h4-6,9,13H,2-3,16H2,1H3/b17-6+
InChIKeyQRKXVCVYTDZMBN-UBKPWBPPSA-N
MW284.26 g/mol
LogP2.24
Rot. Bonds5

About methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate

methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate (PubChem CID 169233884) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate
PubChem CID169233884
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Namemethyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(/C=N/C2CC2)c(N)c(OC(F)F)c1
InChIInChI=1S/C13H14F2N2O3/c1-19-12(18)7-4-8(6-17-9-2-3-9)11(16)10(5-7)20-13(14)15/h4-6,9,13H,2-3,16H2,1H3/b17-6+
InChIKeyQRKXVCVYTDZMBN-UBKPWBPPSA-N
XLogP2.24
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 134411249
4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
CID 169264781
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 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate
CID 120592195
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate (CID 169233884) is methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate is COC(=O)c1cc(/C=N/C2CC2)c(N)c(OC(F)F)c1.
What is the InChIKey of methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate?
The InChIKey is QRKXVCVYTDZMBN-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-19-12(18)7-4-8(6-17-9-2-3-9)11(16)10(5-7)20-13(14)15/h4-6,9,13H,2-3,16H2,1H3/b17-6+.
What are the key properties of methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate?
methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate has a molecular weight of 284.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 169233884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).