methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate

C17H17F6NO2 — CID 171618118

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate
SMILESC=CC(CCC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C17H17F6NO2/c1-4-6-15(5-2,14(25)26-3)24-10-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h5,7-10H,2,4,6H2,1,3H3/b24-10+
InChIKeyUFTANYCJWFWXPR-YSURURNPSA-N
MW381.32 g/mol
LogP5.04
Rot. Bonds6

About methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate (PubChem CID 171618118) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate
PubChem CID171618118
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate
SMILESC=CC(CCC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C17H17F6NO2/c1-4-6-15(5-2,14(25)26-3)24-10-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h5,7-10H,2,4,6H2,1,3H3/b24-10+
InChIKeyUFTANYCJWFWXPR-YSURURNPSA-N
XLogP5.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate 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-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate (CID 171618118) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate is C=CC(CCC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate?
The InChIKey is UFTANYCJWFWXPR-YSURURNPSA-N. The full InChI is InChI=1S/C17H17F6NO2/c1-4-6-15(5-2,14(25)26-3)24-10-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h5,7-10H,2,4,6H2,1,3H3/b24-10+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate has a molecular weight of 381.32 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate is sourced from PubChem (CID 171618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).