methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate

C9H11F3N2O2S — CID 115523003

IUPACmethyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O2S/c1-16-7(15)6-5-14-8(17-6)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyHJCKBZHYGOMPKT-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate

methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate (PubChem CID 115523003) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
PubChem CID115523003
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O2S/c1-16-7(15)6-5-14-8(17-6)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyHJCKBZHYGOMPKT-UHFFFAOYSA-N
XLogP2.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate (CID 115523003) is methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCCC(F)(F)F)s1.
What is the InChIKey of methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is HJCKBZHYGOMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-16-7(15)6-5-14-8(17-6)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115523003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).