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

C15H13F6NO2 — CID 171618064

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate
SMILESC=CC(C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C15H13F6NO2/c1-4-13(2,12(23)24-3)22-8-9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h4-8H,1H2,2-3H3/b22-8+
InChIKeyAOQFARKEIBAGTL-GZIVZEMBSA-N
MW353.26 g/mol
LogP4.26
Rot. Bonds4

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

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate (PubChem CID 171618064) has the molecular formula C15H13F6NO2 and a molecular weight of 353.26 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate
PubChem CID171618064
Molecular FormulaC15H13F6NO2
Molecular Weight353.26 g/mol
Exact Mass353.09
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate
SMILESC=CC(C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C15H13F6NO2/c1-4-13(2,12(23)24-3)22-8-9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h4-8H,1H2,2-3H3/b22-8+
InChIKeyAOQFARKEIBAGTL-GZIVZEMBSA-N
XLogP4.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.26
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate (CID 171618064) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate is C=CC(C)(/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-methylbut-3-enoate?
The InChIKey is AOQFARKEIBAGTL-GZIVZEMBSA-N. The full InChI is InChI=1S/C15H13F6NO2/c1-4-13(2,12(23)24-3)22-8-9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h4-8H,1H2,2-3H3/b22-8+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate has a molecular weight of 353.26 g/mol, XLogP of 4.26, 4 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-methylbut-3-enoate is sourced from PubChem (CID 171618064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).