2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine

C7H9F3N2OS — CID 102769591

IUPAC2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine
SMILESNc1cnc(OCCCC(F)(F)F)s1
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)2-1-3-13-6-12-4-5(11)14-6/h4H,1-3,11H2
InChIKeyWRTTWQDCWOSANQ-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.45
Rot. Bonds4

About 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine

2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine (PubChem CID 102769591) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine
PubChem CID102769591
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine
SMILESNc1cnc(OCCCC(F)(F)F)s1
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)2-1-3-13-6-12-4-5(11)14-6/h4H,1-3,11H2
InChIKeyWRTTWQDCWOSANQ-UHFFFAOYSA-N
XLogP2.45
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine?
The IUPAC name of 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine (CID 102769591) is 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine?
The canonical SMILES for 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine is Nc1cnc(OCCCC(F)(F)F)s1.
What is the InChIKey of 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine?
The InChIKey is WRTTWQDCWOSANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c8-7(9,10)2-1-3-13-6-12-4-5(11)14-6/h4H,1-3,11H2.
What are the key properties of 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine?
2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine has a molecular weight of 226.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxy)-1,3-thiazol-5-amine is sourced from PubChem (CID 102769591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).