ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate

C10H9F2NO4 — CID 167740632

IUPACethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)c1c(N)ccc2c1OC(F)(F)O2
InChIInChI=1S/C10H9F2NO4/c1-2-15-9(14)7-5(13)3-4-6-8(7)17-10(11,12)16-6/h3-4H,2,13H2,1H3
InChIKeyLMELIBMUOXYALO-UHFFFAOYSA-N
MW245.18 g/mol
LogP1.77
Rot. Bonds2

About ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate

ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate (PubChem CID 167740632) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
PubChem CID167740632
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Nameethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)c1c(N)ccc2c1OC(F)(F)O2
InChIInChI=1S/C10H9F2NO4/c1-2-15-9(14)7-5(13)3-4-6-8(7)17-10(11,12)16-6/h3-4H,2,13H2,1H3
InChIKeyLMELIBMUOXYALO-UHFFFAOYSA-N
XLogP1.77
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-2-bromo-3-methylbenzoate
CID 131699648
bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
CID 154169130
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 167618657
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
CID 121433253
ethyl 2-amino-7-hydroxynaphthalene-1-carboxylate
CID 67856956
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
2,2-difluoro-4-methyl-5-propyl-1,3-benzodioxole
CID 167678382

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate (CID 167740632) is ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate is CCOC(=O)c1c(N)ccc2c1OC(F)(F)O2.
What is the InChIKey of ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate?
The InChIKey is LMELIBMUOXYALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-2-15-9(14)7-5(13)3-4-6-8(7)17-10(11,12)16-6/h3-4H,2,13H2,1H3.
What are the key properties of ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate?
ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate has a molecular weight of 245.18 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 167740632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).