4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde

C12H17F3N2OS — CID 62765257

IUPAC4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N(CCC)CC(F)(F)F)sc1C=O
InChIInChI=1S/C12H17F3N2OS/c1-3-5-9-10(7-18)19-11(16-9)17(6-4-2)8-12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyCRTIYXURGDUUGY-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.69
Rot. Bonds7

About 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde

4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62765257) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62765257
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N(CCC)CC(F)(F)F)sc1C=O
InChIInChI=1S/C12H17F3N2OS/c1-3-5-9-10(7-18)19-11(16-9)17(6-4-2)8-12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyCRTIYXURGDUUGY-UHFFFAOYSA-N
XLogP3.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 62765257) is 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CCCc1nc(N(CCC)CC(F)(F)F)sc1C=O.
What is the InChIKey of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is CRTIYXURGDUUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-3-5-9-10(7-18)19-11(16-9)17(6-4-2)8-12(13,14)15/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 294.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62765257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).