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

C12H11F3N2S — CID 114017895

IUPACN-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine
SMILESCNC(C)c1csc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H11F3N2S/c1-6(16-2)9-5-18-12(17-9)7-3-4-8(13)11(15)10(7)14/h3-6,16H,1-2H3
InChIKeyHCSMQQHKWAQHDI-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.51
Rot. Bonds3

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

N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine (PubChem CID 114017895) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine
PubChem CID114017895
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC NameN-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine
SMILESCNC(C)c1csc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H11F3N2S/c1-6(16-2)9-5-18-12(17-9)7-3-4-8(13)11(15)10(7)14/h3-6,16H,1-2H3
InChIKeyHCSMQQHKWAQHDI-UHFFFAOYSA-N
XLogP3.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.51
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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Related Compounds

4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
CID 107935853
N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 107935485
1-[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 65096351
N-methyl-1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543468
1-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 107504219
N-ethyl-1-[2-(2-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 107111648
1-[2-(5-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64543276
4-[1-(methylamino)ethyl]-1,3-thiazol-2-amine
CID 64543676
N-[1-[2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 107931873
1-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 82741332
4-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]aniline
CID 107935455
(1R)-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanamine
CID 95377650

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine?
The IUPAC name of N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine (CID 114017895) is N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine?
The canonical SMILES for N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine is CNC(C)c1csc(-c2ccc(F)c(F)c2F)n1.
What is the InChIKey of N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine?
The InChIKey is HCSMQQHKWAQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-6(16-2)9-5-18-12(17-9)7-3-4-8(13)11(15)10(7)14/h3-6,16H,1-2H3.
What are the key properties of N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine?
N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine has a molecular weight of 272.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine is sourced from PubChem (CID 114017895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).