(3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate

C9H5ClF2N2O6 — CID 91727568

IUPAC(3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)Cl
InChIInChI=1S/C9H5ClF2N2O6/c10-9(11,12)8(15)20-4-5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2
InChIKeyCUCJMXIHFQZJMF-UHFFFAOYSA-N
MW310.60 g/mol
LogP2.38
Rot. Bonds5

About (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate

(3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate (PubChem CID 91727568) has the molecular formula C9H5ClF2N2O6 and a molecular weight of 310.60 g/mol. Its IUPAC name is (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name(3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate
PubChem CID91727568
Molecular FormulaC9H5ClF2N2O6
Molecular Weight310.60 g/mol
Exact Mass309.98
IUPAC Name(3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)Cl
InChIInChI=1S/C9H5ClF2N2O6/c10-9(11,12)8(15)20-4-5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2
InChIKeyCUCJMXIHFQZJMF-UHFFFAOYSA-N
XLogP2.38
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.60
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate (CID 91727568) is (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate is O=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)Cl.
What is the InChIKey of (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The InChIKey is CUCJMXIHFQZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2O6/c10-9(11,12)8(15)20-4-5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2.
What are the key properties of (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
(3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate has a molecular weight of 310.60 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)methyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).