ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate

C13H15F2NO5 — CID 153318105

IUPACethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate
SMILESCCOC(=O)C(F)(F)C(C[N+](=O)[O-])c1ccccc1OC
InChIInChI=1S/C13H15F2NO5/c1-3-21-12(17)13(14,15)10(8-16(18)19)9-6-4-5-7-11(9)20-2/h4-7,10H,3,8H2,1-2H3
InChIKeyKAWQQZRQNSEMKT-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate

ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate (PubChem CID 153318105) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate
PubChem CID153318105
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Nameethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate
SMILESCCOC(=O)C(F)(F)C(C[N+](=O)[O-])c1ccccc1OC
InChIInChI=1S/C13H15F2NO5/c1-3-21-12(17)13(14,15)10(8-16(18)19)9-6-4-5-7-11(9)20-2/h4-7,10H,3,8H2,1-2H3
InChIKeyKAWQQZRQNSEMKT-UHFFFAOYSA-N
XLogP2.25
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate (CID 153318105) is ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate is CCOC(=O)C(F)(F)C(C[N+](=O)[O-])c1ccccc1OC.
What is the InChIKey of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate?
The InChIKey is KAWQQZRQNSEMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-3-21-12(17)13(14,15)10(8-16(18)19)9-6-4-5-7-11(9)20-2/h4-7,10H,3,8H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate?
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate has a molecular weight of 303.26 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate is sourced from PubChem (CID 153318105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).