methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate

C15H18F3NO2 — CID 91069619

IUPACmethyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate
SMILESCOC(=O)C/C(CC(C)C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-10(2)8-13(9-14(20)21-3)19-12-6-4-11(5-7-12)15(16,17)18/h4-7,10H,8-9H2,1-3H3/b19-13+
InChIKeyCXHXDKLGBJSQNQ-CPNJWEJPSA-N
MW301.31 g/mol
LogP4.39
Rot. Bonds5

About methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate

methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate (PubChem CID 91069619) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate
PubChem CID91069619
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namemethyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate
SMILESCOC(=O)C/C(CC(C)C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-10(2)8-13(9-14(20)21-3)19-12-6-4-11(5-7-12)15(16,17)18/h4-7,10H,8-9H2,1-3H3/b19-13+
InChIKeyCXHXDKLGBJSQNQ-CPNJWEJPSA-N
XLogP4.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate 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 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate?
The IUPAC name of methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate (CID 91069619) is methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate.
What is the SMILES notation for methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate?
The canonical SMILES for methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate is COC(=O)C/C(CC(C)C)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate?
The InChIKey is CXHXDKLGBJSQNQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(2)8-13(9-14(20)21-3)19-12-6-4-11(5-7-12)15(16,17)18/h4-7,10H,8-9H2,1-3H3/b19-13+.
What are the key properties of methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate?
methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate has a molecular weight of 301.31 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-[4-(trifluoromethyl)phenyl]iminohexanoate is sourced from PubChem (CID 91069619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).