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

C12H17F3N2OS — CID 55113370

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N(CC(F)(F)F)C(C)C)sc1C=O
InChIInChI=1S/C12H17F3N2OS/c1-4-5-9-10(6-18)19-11(16-9)17(8(2)3)7-12(13,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyHOALQXHZEIZWIW-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.69
Rot. Bonds6

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

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde (PubChem CID 55113370) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde
PubChem CID55113370
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N(CC(F)(F)F)C(C)C)sc1C=O
InChIInChI=1S/C12H17F3N2OS/c1-4-5-9-10(6-18)19-11(16-9)17(8(2)3)7-12(13,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyHOALQXHZEIZWIW-UHFFFAOYSA-N
XLogP3.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde (CID 55113370) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde is CCCc1nc(N(CC(F)(F)F)C(C)C)sc1C=O.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is HOALQXHZEIZWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-4-5-9-10(6-18)19-11(16-9)17(8(2)3)7-12(13,14)15/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 294.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 55113370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).