4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate

C9H10F3NO2S — CID 86781460

IUPAC4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OCCCC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-6-7(16-5-13-6)8(14)15-4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyLLLDUKLREFMBPE-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.95
Rot. Bonds4

About 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate

4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 86781460) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID86781460
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OCCCC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-6-7(16-5-13-6)8(14)15-4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyLLLDUKLREFMBPE-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 175774897
prop-2-enyl 4-methyl-1,3-thiazole-5-carboxylate
CID 142704119
[tert-butyl(dimethyl)silyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 91732954
ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride
CID 161462361
1-methoxypropan-2-yl 4-methyl-1,3-thiazole-5-carboxylate
CID 71987994
2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
CID 71988147
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 19884574
[5,5,5-trifluoro-1-(4-methyl-1,3-thiazol-5-yl)pentyl]hydrazine
CID 105328896
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 96524534
N-(2-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 81482463
4-methyl-N-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carboxamide
CID 82723283
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55769194

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate (CID 86781460) is 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)OCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LLLDUKLREFMBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-6-7(16-5-13-6)8(14)15-4-2-3-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate?
4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 253.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86781460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).