4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine

C8H7F3N2S — CID 106783833

IUPAC4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine
SMILESCC(N)C#Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H7F3N2S/c1-5(12)2-3-6-4-13-7(14-6)8(9,10)11/h4-5H,12H2,1H3
InChIKeyMBHXQVLWNOXWSB-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.86
Rot. Bonds

About 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine

4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine (PubChem CID 106783833) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine
PubChem CID106783833
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine
SMILESCC(N)C#Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H7F3N2S/c1-5(12)2-3-6-4-13-7(14-6)8(9,10)11/h4-5H,12H2,1H3
InChIKeyMBHXQVLWNOXWSB-UHFFFAOYSA-N
XLogP1.86
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine?
The IUPAC name of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine (CID 106783833) is 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine.
What is the SMILES notation for 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine?
The canonical SMILES for 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine is CC(N)C#Cc1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine?
The InChIKey is MBHXQVLWNOXWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c1-5(12)2-3-6-4-13-7(14-6)8(9,10)11/h4-5H,12H2,1H3.
What are the key properties of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine?
4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine has a molecular weight of 220.22 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-yn-2-amine is sourced from PubChem (CID 106783833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).