ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate

C17H20BrF3N2O3 — CID 146435247

IUPACethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CBr)CN(C)C1
InChIInChI=1S/C17H20BrF3N2O3/c1-3-26-15(25)16(10-22(2)11-16)23(14(24)8-18)9-12-4-6-13(7-5-12)17(19,20)21/h4-7H,3,8-11H2,1-2H3
InChIKeyKQEWGGGNHIGPJB-UHFFFAOYSA-N
MW437.26 g/mol
LogP2.68
Rot. Bonds6

About ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate

ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate (PubChem CID 146435247) has the molecular formula C17H20BrF3N2O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate
PubChem CID146435247
Molecular FormulaC17H20BrF3N2O3
Molecular Weight437.26 g/mol
Exact Mass436.06
IUPAC Nameethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CBr)CN(C)C1
InChIInChI=1S/C17H20BrF3N2O3/c1-3-26-15(25)16(10-22(2)11-16)23(14(24)8-18)9-12-4-6-13(7-5-12)17(19,20)21/h4-7H,3,8-11H2,1-2H3
InChIKeyKQEWGGGNHIGPJB-UHFFFAOYSA-N
XLogP2.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate (CID 146435247) is ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate is CCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CBr)CN(C)C1.
What is the InChIKey of ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate?
The InChIKey is KQEWGGGNHIGPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O3/c1-3-26-15(25)16(10-22(2)11-16)23(14(24)8-18)9-12-4-6-13(7-5-12)17(19,20)21/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate?
ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate has a molecular weight of 437.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate is sourced from PubChem (CID 146435247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).