ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate

C12H12BrF2NO5 — CID 171017811

IUPACethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(OC(F)F)cc1CBr
InChIInChI=1S/C12H12BrF2NO5/c1-2-20-11(17)5-7-3-9(16(18)19)10(21-12(14)15)4-8(7)6-13/h3-4,12H,2,5-6H2,1H3
InChIKeyXIGXLAYOASMMFD-UHFFFAOYSA-N
MW368.13 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate

ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate (PubChem CID 171017811) has the molecular formula C12H12BrF2NO5 and a molecular weight of 368.13 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
PubChem CID171017811
Molecular FormulaC12H12BrF2NO5
Molecular Weight368.13 g/mol
Exact Mass366.99
IUPAC Nameethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(OC(F)F)cc1CBr
InChIInChI=1S/C12H12BrF2NO5/c1-2-20-11(17)5-7-3-9(16(18)19)10(21-12(14)15)4-8(7)6-13/h3-4,12H,2,5-6H2,1H3
InChIKeyXIGXLAYOASMMFD-UHFFFAOYSA-N
XLogP3.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 53.20
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 2-[2-(chloromethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019675
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate (CID 171017811) is ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c(OC(F)F)cc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate?
The InChIKey is XIGXLAYOASMMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO5/c1-2-20-11(17)5-7-3-9(16(18)19)10(21-12(14)15)4-8(7)6-13/h3-4,12H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate?
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate has a molecular weight of 368.13 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate is sourced from PubChem (CID 171017811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).