ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate

C18H15BrF3NO5 — CID 58372833

IUPACethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Oc2ccc([N+](=O)[O-])cc2CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF3NO5/c1-2-27-17(24)7-11-5-13(18(20,21)22)9-15(6-11)28-16-4-3-14(23(25)26)8-12(16)10-19/h3-6,8-9H,2,7,10H2,1H3
InChIKeyONPIQCKLDCTXFK-UHFFFAOYSA-N
MW462.22 g/mol
LogP5.41
Rot. Bonds7

About ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58372833) has the molecular formula C18H15BrF3NO5 and a molecular weight of 462.22 g/mol. Its IUPAC name is ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58372833
Molecular FormulaC18H15BrF3NO5
Molecular Weight462.22 g/mol
Exact Mass461.01
IUPAC Nameethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Oc2ccc([N+](=O)[O-])cc2CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF3NO5/c1-2-27-17(24)7-11-5-13(18(20,21)22)9-15(6-11)28-16-4-3-14(23(25)26)8-12(16)10-19/h3-6,8-9H,2,7,10H2,1H3
InChIKeyONPIQCKLDCTXFK-UHFFFAOYSA-N
XLogP5.41
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.22
LogP ≤ 55.41
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'}

Analyze ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
CID 66875351
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate
CID 67105528
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
CID 171018119
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
CID 107087113
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate (CID 58372833) is ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(Oc2ccc([N+](=O)[O-])cc2CBr)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is ONPIQCKLDCTXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO5/c1-2-27-17(24)7-11-5-13(18(20,21)22)9-15(6-11)28-16-4-3-14(23(25)26)8-12(16)10-19/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 462.22 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58372833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).