methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate

C14H15ClF3NO4 — CID 146493375

IUPACmethyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C14H15ClF3NO4/c1-13(22,12(21)23-2)19(11(20)7-15)8-9-3-5-10(6-4-9)14(16,17)18/h3-6,22H,7-8H2,1-2H3
InChIKeyDPZPABAUONAUAN-UHFFFAOYSA-N
MW353.72 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate

methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 146493375) has the molecular formula C14H15ClF3NO4 and a molecular weight of 353.72 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate
PubChem CID146493375
Molecular FormulaC14H15ClF3NO4
Molecular Weight353.72 g/mol
Exact Mass353.06
IUPAC Namemethyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C14H15ClF3NO4/c1-13(22,12(21)23-2)19(11(20)7-15)8-9-3-5-10(6-4-9)14(16,17)18/h3-6,22H,7-8H2,1-2H3
InChIKeyDPZPABAUONAUAN-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 146493375) is methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate is COC(=O)C(C)(O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.
What is the InChIKey of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The InChIKey is DPZPABAUONAUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO4/c1-13(22,12(21)23-2)19(11(20)7-15)8-9-3-5-10(6-4-9)14(16,17)18/h3-6,22H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate?
methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 353.72 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 146493375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).