(2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate

C9H5ClF3NO4 — CID 91721518

IUPAC(2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1cc([N+](=O)[O-])ccc1F)C(F)(F)Cl
InChIInChI=1S/C9H5ClF3NO4/c10-9(12,13)8(15)18-4-5-3-6(14(16)17)1-2-7(5)11/h1-3H,4H2
InChIKeyDKPARYQUTXKKFW-UHFFFAOYSA-N
MW283.59 g/mol
LogP2.61
Rot. Bonds4

About (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate

(2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate (PubChem CID 91721518) has the molecular formula C9H5ClF3NO4 and a molecular weight of 283.59 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
PubChem CID91721518
Molecular FormulaC9H5ClF3NO4
Molecular Weight283.59 g/mol
Exact Mass282.99
IUPAC Name(2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1cc([N+](=O)[O-])ccc1F)C(F)(F)Cl
InChIInChI=1S/C9H5ClF3NO4/c10-9(12,13)8(15)18-4-5-3-6(14(16)17)1-2-7(5)11/h1-3H,4H2
InChIKeyDKPARYQUTXKKFW-UHFFFAOYSA-N
XLogP2.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 52.61
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

3-Nitrobenzylidene di(acetate)
CID 97678
2-Nitrobenzyl acetate
CID 131771
m-Nitrobenzyl acetate
CID 155620
4-Chloro-3-nitrobenzyl acetate
CID 67106407
2-Nitrobenzyl alcohol, trifluoroacetate
CID 4381626
Benzenemethanol, 4-methyl-3-nitro-, acetate (ester)
CID 148399
Acetic acid, (2-fluoro-5-nitrophenyl)methyl ester
CID 58998466
4-Fluoro-3-nitrobenzyl alcohol, acetate
CID 91691888
Formic acid, (4-fluoro-3-nitrophenyl)methyl ester
CID 91721516
4-(2-Fluoroethoxy)-2-(3-nitrophenyl)-2,3-dihydropyran-6-one
CID 53382863
1-Nitro-3-[(2,2,3,3-tetrafluoropropyloxy)methyl]-benzene
CID 14330153
2-Chloro-1-(3-nitrophenyl)ethyl acetate
CID 2777985

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate (CID 91721518) is (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate is O=C(OCc1cc([N+](=O)[O-])ccc1F)C(F)(F)Cl.
What is the InChIKey of (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
The InChIKey is DKPARYQUTXKKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4/c10-9(12,13)8(15)18-4-5-3-6(14(16)17)1-2-7(5)11/h1-3H,4H2.
What are the key properties of (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate?
(2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate has a molecular weight of 283.59 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)methyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91721518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).