methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C18H23BrF3NO4 — CID 146465631

IUPACmethyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CBr
InChIInChI=1S/C18H23BrF3NO4/c1-17(2,3)27-11-14(16(25)26-4)23(15(24)9-19)10-12-5-7-13(8-6-12)18(20,21)22/h5-8,14H,9-11H2,1-4H3
InChIKeyKQICKHSPYPJJLV-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.79
Rot. Bonds7

About methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 146465631) has the molecular formula C18H23BrF3NO4 and a molecular weight of 454.28 g/mol. Its IUPAC name is methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID146465631
Molecular FormulaC18H23BrF3NO4
Molecular Weight454.28 g/mol
Exact Mass453.08
IUPAC Namemethyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CBr
InChIInChI=1S/C18H23BrF3NO4/c1-17(2,3)27-11-14(16(25)26-4)23(15(24)9-19)10-12-5-7-13(8-6-12)18(20,21)22/h5-8,14H,9-11H2,1-4H3
InChIKeyKQICKHSPYPJJLV-UHFFFAOYSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate
CID 150360248
ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 146435290
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 118957425
2-(2-methoxyethoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 103601917
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
N-methyl-3-(propan-2-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 61259107
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 146465631) is methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CBr.
What is the InChIKey of methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is KQICKHSPYPJJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3NO4/c1-17(2,3)27-11-14(16(25)26-4)23(15(24)9-19)10-12-5-7-13(8-6-12)18(20,21)22/h5-8,14H,9-11H2,1-4H3.
What are the key properties of methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 454.28 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 146465631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).