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

C9H5Cl2F2NO4 — CID 91698859

IUPAC(4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1ccc(Cl)cc1[N+](=O)[O-])C(F)(F)Cl
InChIInChI=1S/C9H5Cl2F2NO4/c10-6-2-1-5(7(3-6)14(16)17)4-18-8(15)9(11,12)13/h1-3H,4H2
InChIKeyMINOOYMSRYGYRV-UHFFFAOYSA-N
MW300.04 g/mol
LogP3.12
Rot. Bonds4

About (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate

(4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate (PubChem CID 91698859) has the molecular formula C9H5Cl2F2NO4 and a molecular weight of 300.04 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
PubChem CID91698859
Molecular FormulaC9H5Cl2F2NO4
Molecular Weight300.04 g/mol
Exact Mass298.96
IUPAC Name(4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1ccc(Cl)cc1[N+](=O)[O-])C(F)(F)Cl
InChIInChI=1S/C9H5Cl2F2NO4/c10-6-2-1-5(7(3-6)14(16)17)4-18-8(15)9(11,12)13/h1-3H,4H2
InChIKeyMINOOYMSRYGYRV-UHFFFAOYSA-N
XLogP3.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.04
LogP ≤ 53.12
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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Related Compounds

Acetic acid acetoxy-(4-chloro-2-nitro-phenyl)-methyl ester
CID 540244
4-Chloro-3-nitrobenzyl acetate
CID 67106407
2-Nitrobenzyl alcohol, trifluoroacetate
CID 4381626
5-Chloro-2-nitrobenzyl alcohol, chlorodifluoroacetate
CID 91698881
2-Fluoro-5-nitrobenzyl alcohol, chlorodifluoroacetate
CID 91721518
4-Fluoro-3-nitrobenzyl alcohol, chlorodifluoroacetate
CID 91721519
4-Chloro-3-nitrobenzyl alcohol, chlorodifluoroacetate
CID 91725498
2-Chloro-5-nitrobenzyl alcohol, chlorodifluoroacetate
CID 91725499
3-Chloro-2-nitrobenzyl alcohol, chlorodifluoroacetate
CID 91738702
2-Nitrobenzyl alcohol, pentafluoropropionate
CID 20737066
2-Nitrobenzyl-trichloroacetate
CID 21734852
o-Nitrobenzyl 2-chloroacetate
CID 87858601

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate (CID 91698859) is (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate is O=C(OCc1ccc(Cl)cc1[N+](=O)[O-])C(F)(F)Cl.
What is the InChIKey of (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The InChIKey is MINOOYMSRYGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F2NO4/c10-6-2-1-5(7(3-6)14(16)17)4-18-8(15)9(11,12)13/h1-3H,4H2.
What are the key properties of (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
(4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate has a molecular weight of 300.04 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91698859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).