N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C9H13F3N2OS — CID 61490761

IUPACN-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1csc(CNCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2OS/c1-7-5-16-8(14-7)4-13-2-3-15-6-9(10,11)12/h5,13H,2-4,6H2,1H3
InChIKeyIBMSXSYRIOYLDS-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.12
Rot. Bonds6

About N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 61490761) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID61490761
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1csc(CNCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2OS/c1-7-5-16-8(14-7)4-13-2-3-15-6-9(10,11)12/h5,13H,2-4,6H2,1H3
InChIKeyIBMSXSYRIOYLDS-UHFFFAOYSA-N
XLogP2.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.12
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-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 61490761) is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cc1csc(CNCCOCC(F)(F)F)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is IBMSXSYRIOYLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-7-5-16-8(14-7)4-13-2-3-15-6-9(10,11)12/h5,13H,2-4,6H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 254.28 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 61490761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).