2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde

C11H8F3N3OS — CID 88947185

IUPAC2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(NCc2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)9-2-1-7(3-15-9)4-16-10-17-5-8(6-18)19-10/h1-3,5-6H,4H2,(H,16,17)
InChIKeyRJJJEXJKNYQRSC-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.98
Rot. Bonds4

About 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde

2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde (PubChem CID 88947185) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
PubChem CID88947185
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(NCc2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)9-2-1-7(3-15-9)4-16-10-17-5-8(6-18)19-10/h1-3,5-6H,4H2,(H,16,17)
InChIKeyRJJJEXJKNYQRSC-UHFFFAOYSA-N
XLogP2.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde (CID 88947185) is 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(NCc2ccc(C(F)(F)F)nc2)s1.
What is the InChIKey of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is RJJJEXJKNYQRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)9-2-1-7(3-15-9)4-16-10-17-5-8(6-18)19-10/h1-3,5-6H,4H2,(H,16,17).
What are the key properties of 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88947185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).