ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate

C10H9F2NO4 — CID 132529906

IUPACethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate
SMILESCCOC(=O)C(F)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO4/c1-2-17-10(14)9(12)7-5-6(11)3-4-8(7)13(15)16/h3-5,9H,2H2,1H3
InChIKeyDTXCJRMQIPGHRS-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate

ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate (PubChem CID 132529906) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate
PubChem CID132529906
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Nameethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate
SMILESCCOC(=O)C(F)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO4/c1-2-17-10(14)9(12)7-5-6(11)3-4-8(7)13(15)16/h3-5,9H,2H2,1H3
InChIKeyDTXCJRMQIPGHRS-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-fluoro-2-(5-fluoro-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate (CID 132529906) is ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate is CCOC(=O)C(F)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate?
The InChIKey is DTXCJRMQIPGHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-2-17-10(14)9(12)7-5-6(11)3-4-8(7)13(15)16/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate?
ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate has a molecular weight of 245.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate is sourced from PubChem (CID 132529906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).