3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine

C12H19F3N2OS — CID 103151279

IUPAC3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine
SMILESCCC(N)(CC)c1csc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H19F3N2OS/c1-3-11(16,4-2)9-7-19-10(17-9)5-6-18-8-12(13,14)15/h7H,3-6,8,16H2,1-2H3
InChIKeyYDNFVSIXAUMWAS-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.24
Rot. Bonds7

About 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine

3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine (PubChem CID 103151279) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine
PubChem CID103151279
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine
SMILESCCC(N)(CC)c1csc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H19F3N2OS/c1-3-11(16,4-2)9-7-19-10(17-9)5-6-18-8-12(13,14)15/h7H,3-6,8,16H2,1-2H3
InChIKeyYDNFVSIXAUMWAS-UHFFFAOYSA-N
XLogP3.24
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.24
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 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine?
The IUPAC name of 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine (CID 103151279) is 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine.
What is the SMILES notation for 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine?
The canonical SMILES for 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine is CCC(N)(CC)c1csc(CCOCC(F)(F)F)n1.
What is the InChIKey of 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine?
The InChIKey is YDNFVSIXAUMWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-3-11(16,4-2)9-7-19-10(17-9)5-6-18-8-12(13,14)15/h7H,3-6,8,16H2,1-2H3.
What are the key properties of 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine?
3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine has a molecular weight of 296.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]pentan-3-amine is sourced from PubChem (CID 103151279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).