N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide

C13H9ClF3N3O — CID 14127920

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide
SMILESO=C(/N=c1\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+
InChIKeyDHQKLWKZSFCKTA-YBFXNURJSA-N
MW315.68 g/mol
LogP2.57
Rot. Bonds2

About N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide

N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide (PubChem CID 14127920) has the molecular formula C13H9ClF3N3O and a molecular weight of 315.68 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide
PubChem CID14127920
Molecular FormulaC13H9ClF3N3O
Molecular Weight315.68 g/mol
Exact Mass315.04
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide
SMILESO=C(/N=c1\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+
InChIKeyDHQKLWKZSFCKTA-YBFXNURJSA-N
XLogP2.57
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide (CID 14127920) is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide is O=C(/N=c1\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide?
The InChIKey is DHQKLWKZSFCKTA-YBFXNURJSA-N. The full InChI is InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide has a molecular weight of 315.68 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 14127920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).