N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine

C12H19F3N2S — CID 43755116

IUPACN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(C(C)(C)C)sc1C(C)NCC(F)(F)F
InChIInChI=1S/C12H19F3N2S/c1-7(16-6-12(13,14)15)9-8(2)17-10(18-9)11(3,4)5/h7,16H,6H2,1-5H3
InChIKeyPEYRDGBFMPBCMY-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.96
Rot. Bonds3

About N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 43755116) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID43755116
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(C(C)(C)C)sc1C(C)NCC(F)(F)F
InChIInChI=1S/C12H19F3N2S/c1-7(16-6-12(13,14)15)9-8(2)17-10(18-9)11(3,4)5/h7,16H,6H2,1-5H3
InChIKeyPEYRDGBFMPBCMY-UHFFFAOYSA-N
XLogP3.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine (CID 43755116) is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine is Cc1nc(C(C)(C)C)sc1C(C)NCC(F)(F)F.
What is the InChIKey of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is PEYRDGBFMPBCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-7(16-6-12(13,14)15)9-8(2)17-10(18-9)11(3,4)5/h7,16H,6H2,1-5H3.
What are the key properties of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 280.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43755116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).