6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine

C26H17F6N3O2 — CID 172942877

IUPAC6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESO/N=C/c1cccc(-c2cccc(C(F)(F)F)c2)n1.O=Cc1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O.C13H8F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(18-12)8-17-19;14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12/h1-8,19H;1-8H/b17-8+;
InChIKeyCNALGXLOXDHGGZ-XIDBHWPPSA-N
MW517.43 g/mol
LogP7.16
Rot. Bonds4

About 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine

6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 172942877) has the molecular formula C26H17F6N3O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
PubChem CID172942877
Molecular FormulaC26H17F6N3O2
Molecular Weight517.43 g/mol
Exact Mass517.12
IUPAC Name6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESO/N=C/c1cccc(-c2cccc(C(F)(F)F)c2)n1.O=Cc1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O.C13H8F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(18-12)8-17-19;14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12/h1-8,19H;1-8H/b17-8+;
InChIKeyCNALGXLOXDHGGZ-XIDBHWPPSA-N
XLogP7.16
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine (CID 172942877) is 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine is O/N=C/c1cccc(-c2cccc(C(F)(F)F)c2)n1.O=Cc1cccc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is CNALGXLOXDHGGZ-XIDBHWPPSA-N. The full InChI is InChI=1S/C13H9F3N2O.C13H8F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(18-12)8-17-19;14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12/h1-8,19H;1-8H/b17-8+;.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 517.43 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 172942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).