N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine

C12H19F3N2OS — CID 55120858

IUPACN-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
SMILESCNC(CCCOCC(F)(F)F)Cc1nc(C)cs1
InChIInChI=1S/C12H19F3N2OS/c1-9-7-19-11(17-9)6-10(16-2)4-3-5-18-8-12(13,14)15/h7,10,16H,3-6,8H2,1-2H3
InChIKeyQVRKDWNJICAVKQ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.94
Rot. Bonds8

About N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine

N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine (PubChem CID 55120858) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
PubChem CID55120858
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
SMILESCNC(CCCOCC(F)(F)F)Cc1nc(C)cs1
InChIInChI=1S/C12H19F3N2OS/c1-9-7-19-11(17-9)6-10(16-2)4-3-5-18-8-12(13,14)15/h7,10,16H,3-6,8H2,1-2H3
InChIKeyQVRKDWNJICAVKQ-UHFFFAOYSA-N
XLogP2.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.94
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-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine?
The IUPAC name of N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine (CID 55120858) is N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine.
What is the SMILES notation for N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine?
The canonical SMILES for N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine is CNC(CCCOCC(F)(F)F)Cc1nc(C)cs1.
What is the InChIKey of N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine?
The InChIKey is QVRKDWNJICAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-9-7-19-11(17-9)6-10(16-2)4-3-5-18-8-12(13,14)15/h7,10,16H,3-6,8H2,1-2H3.
What are the key properties of N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine?
N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine has a molecular weight of 296.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine is sourced from PubChem (CID 55120858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).