ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate

C21H18BrF3O4 — CID 168905518

IUPACethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC#COc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CBr)c1C(=O)OCC
InChIInChI=1S/C21H18BrF3O4/c1-4-10-28-19-13(3)17(11-15(12-22)18(19)20(26)27-5-2)14-6-8-16(9-7-14)29-21(23,24)25/h6-9,11H,5,12H2,1-3H3
InChIKeyABISYMKTXWAFMN-UHFFFAOYSA-N
MW471.27 g/mol
LogP5.99
Rot. Bonds6

About ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate

ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 168905518) has the molecular formula C21H18BrF3O4 and a molecular weight of 471.27 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID168905518
Molecular FormulaC21H18BrF3O4
Molecular Weight471.27 g/mol
Exact Mass470.03
IUPAC Nameethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC#COc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CBr)c1C(=O)OCC
InChIInChI=1S/C21H18BrF3O4/c1-4-10-28-19-13(3)17(11-15(12-22)18(19)20(26)27-5-2)14-6-8-16(9-7-14)29-21(23,24)25/h6-9,11H,5,12H2,1-3H3
InChIKeyABISYMKTXWAFMN-UHFFFAOYSA-N
XLogP5.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.27
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905325
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 170885673
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate (CID 168905518) is ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate is CC#COc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CBr)c1C(=O)OCC.
What is the InChIKey of ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is ABISYMKTXWAFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3O4/c1-4-10-28-19-13(3)17(11-15(12-22)18(19)20(26)27-5-2)14-6-8-16(9-7-14)29-21(23,24)25/h6-9,11H,5,12H2,1-3H3.
What are the key properties of ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate?
ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 471.27 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 168905518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).