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

C9H11F3N2OS — CID 62750967

IUPAC2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1ncc(C=O)s1
InChIInChI=1S/C9H11F3N2OS/c1-2-3-14(6-9(10,11)12)8-13-4-7(5-15)16-8/h4-5H,2-3,6H2,1H3
InChIKeyNXMSWOMGFBUVMS-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.73
Rot. Bonds5

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

2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62750967) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62750967
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1ncc(C=O)s1
InChIInChI=1S/C9H11F3N2OS/c1-2-3-14(6-9(10,11)12)8-13-4-7(5-15)16-8/h4-5H,2-3,6H2,1H3
InChIKeyNXMSWOMGFBUVMS-UHFFFAOYSA-N
XLogP2.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.73
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-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 62750967) is 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CCCN(CC(F)(F)F)c1ncc(C=O)s1.
What is the InChIKey of 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is NXMSWOMGFBUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-2-3-14(6-9(10,11)12)8-13-4-7(5-15)16-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 252.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62750967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).