N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C11H17F3N2OS — CID 103148608

IUPACN-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C11H17F3N2OS/c1-2-16-9(5-10-6-15-8-18-10)3-4-17-7-11(12,13)14/h6,8-9,16H,2-5,7H2,1H3
InChIKeyAOTAFHYYIRHMHH-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.63
Rot. Bonds8

About N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148608) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148608
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC NameN-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C11H17F3N2OS/c1-2-16-9(5-10-6-15-8-18-10)3-4-17-7-11(12,13)14/h6,8-9,16H,2-5,7H2,1H3
InChIKeyAOTAFHYYIRHMHH-UHFFFAOYSA-N
XLogP2.63
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.63
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 N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148608) is N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCNC(CCOCC(F)(F)F)Cc1cncs1.
What is the InChIKey of N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is AOTAFHYYIRHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-2-16-9(5-10-6-15-8-18-10)3-4-17-7-11(12,13)14/h6,8-9,16H,2-5,7H2,1H3.
What are the key properties of N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 282.33 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).