methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate

C14H14F3NO4 — CID 123486301

IUPACmethyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate
SMILES[H]/N=C(/Cc1ccc(OC(F)(F)F)cc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H14F3NO4/c1-8(19)12(13(20)21-2)11(18)7-9-3-5-10(6-4-9)22-14(15,16)17/h3-6,12,18H,7H2,1-2H3/b18-11-
InChIKeyLGJMHMROWSTWBJ-WQRHYEAKSA-N
MW317.26 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate

methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate (PubChem CID 123486301) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate
PubChem CID123486301
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate
SMILES[H]/N=C(/Cc1ccc(OC(F)(F)F)cc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H14F3NO4/c1-8(19)12(13(20)21-2)11(18)7-9-3-5-10(6-4-9)22-14(15,16)17/h3-6,12,18H,7H2,1-2H3/b18-11-
InChIKeyLGJMHMROWSTWBJ-WQRHYEAKSA-N
XLogP2.53
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate 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-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate (CID 123486301) is methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate is [H]/N=C(/Cc1ccc(OC(F)(F)F)cc1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is LGJMHMROWSTWBJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-8(19)12(13(20)21-2)11(18)7-9-3-5-10(6-4-9)22-14(15,16)17/h3-6,12,18H,7H2,1-2H3/b18-11-.
What are the key properties of methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate?
methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 317.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 123486301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).