methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate

C13H18F2N2O3 — CID 107478541

IUPACmethyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(CCO)CC(F)F
InChIInChI=1S/C13H18F2N2O3/c1-20-13(19)12-9(3-2-4-10(12)16)7-17(5-6-18)8-11(14)15/h2-4,11,18H,5-8,16H2,1H3
InChIKeyVSNHCBIEBGNKCK-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.11
Rot. Bonds7

About methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate

methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate (PubChem CID 107478541) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
PubChem CID107478541
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Namemethyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(CCO)CC(F)F
InChIInChI=1S/C13H18F2N2O3/c1-20-13(19)12-9(3-2-4-10(12)16)7-17(5-6-18)8-11(14)15/h2-4,11,18H,5-8,16H2,1H3
InChIKeyVSNHCBIEBGNKCK-UHFFFAOYSA-N
XLogP1.11
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 107485669
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 107480825
2-[2,2-difluoroethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]ethanol
CID 107486352
2-[(2-amino-6-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107478617
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
2-[(2-aminophenyl)methyl-(2,2-difluoroethyl)amino]acetamide
CID 54939184
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
methyl 2-amino-6-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzoate
CID 104824388

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate (CID 107478541) is methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(CCO)CC(F)F.
What is the InChIKey of methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate?
The InChIKey is VSNHCBIEBGNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-20-13(19)12-9(3-2-4-10(12)16)7-17(5-6-18)8-11(14)15/h2-4,11,18H,5-8,16H2,1H3.
What are the key properties of methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate?
methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate has a molecular weight of 288.29 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate is sourced from PubChem (CID 107478541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).