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

C16H17BrF3NO3 — CID 146435290

IUPACethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CBr)CC1
InChIInChI=1S/C16H17BrF3NO3/c1-2-24-14(23)15(7-8-15)21(13(22)9-17)10-11-3-5-12(6-4-11)16(18,19)20/h3-6H,2,7-10H2,1H3
InChIKeyHRDMDZQOPMZQMG-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.52
Rot. Bonds6

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

ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate (PubChem CID 146435290) has the molecular formula C16H17BrF3NO3 and a molecular weight of 408.21 g/mol. Its IUPAC name is ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
PubChem CID146435290
Molecular FormulaC16H17BrF3NO3
Molecular Weight408.21 g/mol
Exact Mass407.03
IUPAC Nameethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CBr)CC1
InChIInChI=1S/C16H17BrF3NO3/c1-2-24-14(23)15(7-8-15)21(13(22)9-17)10-11-3-5-12(6-4-11)16(18,19)20/h3-6H,2,7-10H2,1H3
InChIKeyHRDMDZQOPMZQMG-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate
CID 161214776
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl-(trimethylsilylmethyl)amino]acetate
CID 132541057
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
1-(aminomethyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 115448413
methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 146465631
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
1-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 55521666
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate (CID 146435290) is ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate is CCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CBr)CC1.
What is the InChIKey of ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate?
The InChIKey is HRDMDZQOPMZQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3NO3/c1-2-24-14(23)15(7-8-15)21(13(22)9-17)10-11-3-5-12(6-4-11)16(18,19)20/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate?
ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate has a molecular weight of 408.21 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 146435290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).