methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate

C17H12F3N3O2 — CID 90931098

IUPACmethyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnccc1N=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O2/c1-25-16(24)6-5-12-10-21-8-7-15(12)23-11-22-14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3
InChIKeyHSJKRXAAIBZFEV-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.42
Rot. Bonds4

About methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate

methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate (PubChem CID 90931098) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
PubChem CID90931098
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnccc1N=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O2/c1-25-16(24)6-5-12-10-21-8-7-15(12)23-11-22-14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3
InChIKeyHSJKRXAAIBZFEV-UHFFFAOYSA-N
XLogP4.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate (CID 90931098) is methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate is COC(=O)C=Cc1cnccc1N=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate?
The InChIKey is HSJKRXAAIBZFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-25-16(24)6-5-12-10-21-8-7-15(12)23-11-22-14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3.
What are the key properties of methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate?
methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate has a molecular weight of 347.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 90931098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).