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

C22H21BrF3NO3 — CID 168905287

IUPACethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC#CCN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br
InChIInChI=1S/C22H21BrF3NO3/c1-5-7-12-27(4)20-14(3)17(13-18(19(20)23)21(28)29-6-2)15-8-10-16(11-9-15)30-22(24,25)26/h8-11,13H,6,12H2,1-4H3
InChIKeyDFRKGJFCYLLFFF-UHFFFAOYSA-N
MW484.31 g/mol
LogP5.96
Rot. Bonds6

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

ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 168905287) has the molecular formula C22H21BrF3NO3 and a molecular weight of 484.31 g/mol. Its IUPAC name is ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID168905287
Molecular FormulaC22H21BrF3NO3
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Nameethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC#CCN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br
InChIInChI=1S/C22H21BrF3NO3/c1-5-7-12-27(4)20-14(3)17(13-18(19(20)23)21(28)29-6-2)15-8-10-16(11-9-15)30-22(24,25)26/h8-11,13H,6,12H2,1-4H3
InChIKeyDFRKGJFCYLLFFF-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
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
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
[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
4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
CID 168905432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate (CID 168905287) is ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate is CC#CCN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br.
What is the InChIKey of ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is DFRKGJFCYLLFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3NO3/c1-5-7-12-27(4)20-14(3)17(13-18(19(20)23)21(28)29-6-2)15-8-10-16(11-9-15)30-22(24,25)26/h8-11,13H,6,12H2,1-4H3.
What are the key properties of ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 484.31 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 168905287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).