2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal

C8H8F3NOS — CID 106784126

IUPAC2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
SMILESCC(C=O)Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NOS/c1-5(4-13)2-6-3-12-7(14-6)8(9,10)11/h3-5H,2H2,1H3
InChIKeyHVSRZJMRFSSVJH-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.54
Rot. Bonds3

About 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal

2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal (PubChem CID 106784126) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
PubChem CID106784126
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
SMILESCC(C=O)Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NOS/c1-5(4-13)2-6-3-12-7(14-6)8(9,10)11/h3-5H,2H2,1H3
InChIKeyHVSRZJMRFSSVJH-UHFFFAOYSA-N
XLogP2.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 106784054
5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784217
N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-2-amine
CID 106784073
5-(chloromethyl)-2-(trifluoromethyl)-1,3-thiazole
CID 15171128
N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 112639666
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 106784034
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-3-ol
CID 106784203
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
CID 106784127
ethyl 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoate
CID 106784039
N,4-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-amine
CID 106784185
2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
CID 106784489

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal (CID 106784126) is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal is CC(C=O)Cc1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
The InChIKey is HVSRZJMRFSSVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-5(4-13)2-6-3-12-7(14-6)8(9,10)11/h3-5H,2H2,1H3.
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal has a molecular weight of 223.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal is sourced from PubChem (CID 106784126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).