2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal

C8H8F3NOS — CID 174544853

IUPAC2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
SMILESCc1nc(C(F)(F)F)sc1C(C)C=O
InChIInChI=1S/C8H8F3NOS/c1-4(3-13)6-5(2)12-7(14-6)8(9,10)11/h3-4H,1-2H3
InChIKeyMVLUKAVCNCMFEN-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.77
Rot. Bonds2

About 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal

2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal (PubChem CID 174544853) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal.

Molecular Properties

Compound Name2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
PubChem CID174544853
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
SMILESCc1nc(C(F)(F)F)sc1C(C)C=O
InChIInChI=1S/C8H8F3NOS/c1-4(3-13)6-5(2)12-7(14-6)8(9,10)11/h3-4H,1-2H3
InChIKeyMVLUKAVCNCMFEN-UHFFFAOYSA-N
XLogP2.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.77
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

2,5-Di(propan-2-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 58428802
2-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
CID 59519148
4-(Difluoromethyl)-2-methyl-5-propan-2-yl-1,3-thiazole
CID 118030716
5-Ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carbaldehyde
CID 130296350
4-Methyl-5-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole
CID 177050484
5-(1,1-Difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde
CID 83853617
5-(1-Fluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde
CID 83853618
5-(2-Fluoropropan-2-yl)-4-methyl-1,3-thiazole-2-carbaldehyde
CID 84770356
3-[5-(1,1-Difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid
CID 84803733
5-Ethyl-4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
CID 105462600
5-Propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
CID 105480253
[5-Propan-2-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 105482814

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
The IUPAC name of 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal (CID 174544853) is 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal.
What is the SMILES notation for 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
The canonical SMILES for 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal is Cc1nc(C(F)(F)F)sc1C(C)C=O.
What is the InChIKey of 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
The InChIKey is MVLUKAVCNCMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-4(3-13)6-5(2)12-7(14-6)8(9,10)11/h3-4H,1-2H3.
What are the key properties of 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal?
2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal has a molecular weight of 223.22 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal is sourced from PubChem (CID 174544853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).