1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine

C15H17F3N2S — CID 114362417

IUPAC1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2cc(F)c(F)c(F)c2)nc1C(C)(C)C
InChIInChI=1S/C15H17F3N2S/c1-15(2,3)13-11(7-19-4)21-14(20-13)8-5-9(16)12(18)10(17)6-8/h5-6,19H,7H2,1-4H3
InChIKeyCMBZQWHIJBPDFK-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.24
Rot. Bonds3

About 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine

1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 114362417) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID114362417
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2cc(F)c(F)c(F)c2)nc1C(C)(C)C
InChIInChI=1S/C15H17F3N2S/c1-15(2,3)13-11(7-19-4)21-14(20-13)8-5-9(16)12(18)10(17)6-8/h5-6,19H,7H2,1-4H3
InChIKeyCMBZQWHIJBPDFK-UHFFFAOYSA-N
XLogP4.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine (CID 114362417) is 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(-c2cc(F)c(F)c(F)c2)nc1C(C)(C)C.
What is the InChIKey of 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is CMBZQWHIJBPDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c1-15(2,3)13-11(7-19-4)21-14(20-13)8-5-9(16)12(18)10(17)6-8/h5-6,19H,7H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 314.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114362417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).