ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate

C11H11F2NO5 — CID 86658666

IUPACethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1OCC(F)F
InChIInChI=1S/C11H11F2NO5/c1-2-18-11(15)8-5-7(14(16)17)3-4-9(8)19-6-10(12)13/h3-5,10H,2,6H2,1H3
InChIKeyLIFYDCKMTRDBKC-UHFFFAOYSA-N
MW275.21 g/mol
LogP2.42
Rot. Bonds6

About ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate

ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate (PubChem CID 86658666) has the molecular formula C11H11F2NO5 and a molecular weight of 275.21 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
PubChem CID86658666
Molecular FormulaC11H11F2NO5
Molecular Weight275.21 g/mol
Exact Mass275.06
IUPAC Nameethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1OCC(F)F
InChIInChI=1S/C11H11F2NO5/c1-2-18-11(15)8-5-7(14(16)17)3-4-9(8)19-6-10(12)13/h3-5,10H,2,6H2,1H3
InChIKeyLIFYDCKMTRDBKC-UHFFFAOYSA-N
XLogP2.42
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
CID 170872010
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate (CID 86658666) is ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1OCC(F)F.
What is the InChIKey of ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate?
The InChIKey is LIFYDCKMTRDBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5/c1-2-18-11(15)8-5-7(14(16)17)3-4-9(8)19-6-10(12)13/h3-5,10H,2,6H2,1H3.
What are the key properties of ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate?
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate has a molecular weight of 275.21 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate is sourced from PubChem (CID 86658666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).