(3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate

C9H6ClF2NO4 — CID 10355524

IUPAC(3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)Cl
InChIInChI=1S/C9H6ClF2NO4/c10-9(11,12)8(14)17-5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2
InChIKeyZOJGAHLKGJPAPK-UHFFFAOYSA-N
MW265.60 g/mol
LogP2.47
Rot. Bonds4

About (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate

(3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate (PubChem CID 10355524) has the molecular formula C9H6ClF2NO4 and a molecular weight of 265.60 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
PubChem CID10355524
Molecular FormulaC9H6ClF2NO4
Molecular Weight265.60 g/mol
Exact Mass265.00
IUPAC Name(3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)Cl
InChIInChI=1S/C9H6ClF2NO4/c10-9(11,12)8(14)17-5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2
InChIKeyZOJGAHLKGJPAPK-UHFFFAOYSA-N
XLogP2.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.60
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate (CID 10355524) is (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate is O=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)Cl.
What is the InChIKey of (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The InChIKey is ZOJGAHLKGJPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO4/c10-9(11,12)8(14)17-5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2.
What are the key properties of (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
(3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate has a molecular weight of 265.60 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 10355524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).