1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine

C28H21F6N3O2 — CID 172935666

IUPAC1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine
SMILESC/C(=N/O)c1cccc(-c2cccc(C(F)(F)F)c2)n1.CC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H11F3N2O.C14H10F3NO/c1-9(19-20)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17;1-9(19)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17/h2-8,20H,1H3;2-8H,1H3/b19-9-;
InChIKeyQEYWIVBIHDWMDJ-MYOVXYCFSA-N
MW545.48 g/mol
LogP7.94
Rot. Bonds4

About 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine

1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine (PubChem CID 172935666) has the molecular formula C28H21F6N3O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine
PubChem CID172935666
Molecular FormulaC28H21F6N3O2
Molecular Weight545.48 g/mol
Exact Mass545.15
IUPAC Name1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine
SMILESC/C(=N/O)c1cccc(-c2cccc(C(F)(F)F)c2)n1.CC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H11F3N2O.C14H10F3NO/c1-9(19-20)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17;1-9(19)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17/h2-8,20H,1H3;2-8H,1H3/b19-9-;
InChIKeyQEYWIVBIHDWMDJ-MYOVXYCFSA-N
XLogP7.94
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine?
The IUPAC name of 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine (CID 172935666) is 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine.
What is the SMILES notation for 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine?
The canonical SMILES for 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine is C/C(=N/O)c1cccc(-c2cccc(C(F)(F)F)c2)n1.CC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine?
The InChIKey is QEYWIVBIHDWMDJ-MYOVXYCFSA-N. The full InChI is InChI=1S/C14H11F3N2O.C14H10F3NO/c1-9(19-20)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17;1-9(19)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17/h2-8,20H,1H3;2-8H,1H3/b19-9-;.
What are the key properties of 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine?
1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine has a molecular weight of 545.48 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine is sourced from PubChem (CID 172935666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).