ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate

C12H12ClF2NO5 — CID 171019309

IUPACethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF2NO5/c1-2-20-10(17)5-7-3-9(21-12(14)15)4-8(6-13)11(7)16(18)19/h3-4,12H,2,5-6H2,1H3
InChIKeyFDEZSIBBQMNMSS-UHFFFAOYSA-N
MW323.68 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate

ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate (PubChem CID 171019309) has the molecular formula C12H12ClF2NO5 and a molecular weight of 323.68 g/mol. Its IUPAC name is ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
PubChem CID171019309
Molecular FormulaC12H12ClF2NO5
Molecular Weight323.68 g/mol
Exact Mass323.04
IUPAC Nameethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF2NO5/c1-2-20-10(17)5-7-3-9(21-12(14)15)4-8(6-13)11(7)16(18)19/h3-4,12H,2,5-6H2,1H3
InChIKeyFDEZSIBBQMNMSS-UHFFFAOYSA-N
XLogP3.04
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.68
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
ethyl 2-[2-(chloromethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019675
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954
ethyl 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019460
ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate (CID 171019309) is ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate?
The InChIKey is FDEZSIBBQMNMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO5/c1-2-20-10(17)5-7-3-9(21-12(14)15)4-8(6-13)11(7)16(18)19/h3-4,12H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate?
ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate has a molecular weight of 323.68 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate is sourced from PubChem (CID 171019309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).