1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H21F3N2OS — CID 103147977

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCC(C)(C)c1csc(CC(N)CCOCC(F)(F)F)n1
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)10-7-20-11(18-10)6-9(17)4-5-19-8-13(14,15)16/h7,9H,4-6,8,17H2,1-3H3
InChIKeyOEXOMLCDRCIXGC-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.28
Rot. Bonds6

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103147977) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103147977
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCC(C)(C)c1csc(CC(N)CCOCC(F)(F)F)n1
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)10-7-20-11(18-10)6-9(17)4-5-19-8-13(14,15)16/h7,9H,4-6,8,17H2,1-3H3
InChIKeyOEXOMLCDRCIXGC-UHFFFAOYSA-N
XLogP3.28
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.28
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 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103147977) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CC(C)(C)c1csc(CC(N)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is OEXOMLCDRCIXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-12(2,3)10-7-20-11(18-10)6-9(17)4-5-19-8-13(14,15)16/h7,9H,4-6,8,17H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 310.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103147977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).