ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate

C21H19BrF3NO3 — CID 168904768

IUPACethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br
InChIInChI=1S/C21H19BrF3NO3/c1-5-11-26(4)19-13(3)16(12-17(18(19)22)20(27)28-6-2)14-7-9-15(10-8-14)29-21(23,24)25/h7-10,12H,6H2,1-4H3
InChIKeyRVHBXORFTWCDJA-UHFFFAOYSA-N
MW470.29 g/mol
LogP5.92
Rot. Bonds5

About ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate

ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 168904768) has the molecular formula C21H19BrF3NO3 and a molecular weight of 470.29 g/mol. Its IUPAC name is ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID168904768
Molecular FormulaC21H19BrF3NO3
Molecular Weight470.29 g/mol
Exact Mass469.05
IUPAC Nameethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br
InChIInChI=1S/C21H19BrF3NO3/c1-5-11-26(4)19-13(3)16(12-17(18(19)22)20(27)28-6-2)14-7-9-15(10-8-14)29-21(23,24)25/h7-10,12H,6H2,1-4H3
InChIKeyRVHBXORFTWCDJA-UHFFFAOYSA-N
XLogP5.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905518
N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904697
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate (CID 168904768) is ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate is CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br.
What is the InChIKey of ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is RVHBXORFTWCDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3NO3/c1-5-11-26(4)19-13(3)16(12-17(18(19)22)20(27)28-6-2)14-7-9-15(10-8-14)29-21(23,24)25/h7-10,12H,6H2,1-4H3.
What are the key properties of ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 470.29 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 168904768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).