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

C12H9F3N2OS — CID 58259133

IUPAC2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CCc2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)10-3-1-8(5-16-10)2-4-11-17-6-9(7-18)19-11/h1,3,5-7H,2,4H2
InChIKeyGVZAHXNBTZPOIU-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.15
Rot. Bonds4

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

2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 58259133) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde
PubChem CID58259133
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CCc2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)10-3-1-8(5-16-10)2-4-11-17-6-9(7-18)19-11/h1,3,5-7H,2,4H2
InChIKeyGVZAHXNBTZPOIU-UHFFFAOYSA-N
XLogP3.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
CID 88947185
2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbaldehyde
CID 58378362
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
5-(3-iodopropyl)-2-(trifluoromethyl)pyridine
CID 54758386
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
CID 58259308
6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbaldehyde
CID 125451453
1-[4-(trifluoromethyl)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanamine
CID 169111944
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
5-[2-(4-propoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
CID 19765366
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 90750228
5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine
CID 126491230

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde (CID 58259133) is 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(CCc2ccc(C(F)(F)F)nc2)s1.
What is the InChIKey of 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is GVZAHXNBTZPOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c13-12(14,15)10-3-1-8(5-16-10)2-4-11-17-6-9(7-18)19-11/h1,3,5-7H,2,4H2.
What are the key properties of 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde?
2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 286.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 58259133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).