ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate

C10H9F2NO4 — CID 53419335

IUPACethyl 2,2-difluoro-2-(3-nitrophenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9F2NO4/c1-2-17-9(14)10(11,12)7-4-3-5-8(6-7)13(15)16/h3-6H,2H2,1H3
InChIKeyDOFQZLCPHBQYCC-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate

ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate (PubChem CID 53419335) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-nitrophenyl)acetate
PubChem CID53419335
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Nameethyl 2,2-difluoro-2-(3-nitrophenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9F2NO4/c1-2-17-9(14)10(11,12)7-4-3-5-8(6-7)13(15)16/h3-6H,2H2,1H3
InChIKeyDOFQZLCPHBQYCC-UHFFFAOYSA-N
XLogP2.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-(3-nitrophenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate (CID 53419335) is ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate is CCOC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate?
The InChIKey is DOFQZLCPHBQYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-2-17-9(14)10(11,12)7-4-3-5-8(6-7)13(15)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate?
ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate has a molecular weight of 245.18 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 53419335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).