methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate

C14H14F3NO3 — CID 135624199

IUPACmethyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate
SMILESC/N=C(C)/C(C(=O)OC)=C(/O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO3/c1-8(18-2)11(13(20)21-3)12(19)9-4-6-10(7-5-9)14(15,16)17/h4-7,19H,1-3H3/b12-11-,18-8+
InChIKeyMJZZJIOVFASBQF-WTKUFODXSA-N
MW301.26 g/mol
LogP3.24
Rot. Bonds3

About methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate

methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate (PubChem CID 135624199) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate
PubChem CID135624199
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate
SMILESC/N=C(C)/C(C(=O)OC)=C(/O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO3/c1-8(18-2)11(13(20)21-3)12(19)9-4-6-10(7-5-9)14(15,16)17/h4-7,19H,1-3H3/b12-11-,18-8+
InChIKeyMJZZJIOVFASBQF-WTKUFODXSA-N
XLogP3.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate 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 (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate?
The IUPAC name of methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate (CID 135624199) is methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate.
What is the SMILES notation for methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate?
The canonical SMILES for methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate is C/N=C(C)/C(C(=O)OC)=C(/O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate?
The InChIKey is MJZZJIOVFASBQF-WTKUFODXSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-8(18-2)11(13(20)21-3)12(19)9-4-6-10(7-5-9)14(15,16)17/h4-7,19H,1-3H3/b12-11-,18-8+.
What are the key properties of methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate?
methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate has a molecular weight of 301.26 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate is sourced from PubChem (CID 135624199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).