methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate

C17H21ClF3NO3 — CID 141100826

IUPACmethyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C(=O)CCl)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21ClF3NO3/c1-10(2)15(16(24)25-4)22(14(23)9-18)11(3)12-5-7-13(8-6-12)17(19,20)21/h5-8,10-11,15H,9H2,1-4H3
InChIKeySOYRZBABCNYYKF-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.03
Rot. Bonds6

About methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate

methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate (PubChem CID 141100826) has the molecular formula C17H21ClF3NO3 and a molecular weight of 379.81 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate
PubChem CID141100826
Molecular FormulaC17H21ClF3NO3
Molecular Weight379.81 g/mol
Exact Mass379.12
IUPAC Namemethyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C(=O)CCl)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21ClF3NO3/c1-10(2)15(16(24)25-4)22(14(23)9-18)11(3)12-5-7-13(8-6-12)17(19,20)21/h5-8,10-11,15H,9H2,1-4H3
InChIKeySOYRZBABCNYYKF-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate (CID 141100826) is methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate is COC(=O)C(C(C)C)N(C(=O)CCl)C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate?
The InChIKey is SOYRZBABCNYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO3/c1-10(2)15(16(24)25-4)22(14(23)9-18)11(3)12-5-7-13(8-6-12)17(19,20)21/h5-8,10-11,15H,9H2,1-4H3.
What are the key properties of methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate?
methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate has a molecular weight of 379.81 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 141100826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).