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

C13H13F3N2S — CID 107935485

IUPACN-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1csc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H13F3N2S/c1-7(2)17-5-8-6-19-13(18-8)9-3-4-10(14)12(16)11(9)15/h3-4,6-7,17H,5H2,1-2H3
InChIKeyPHGGNLIETUAADR-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.73
Rot. Bonds4

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

N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine (PubChem CID 107935485) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
PubChem CID107935485
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC NameN-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1csc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H13F3N2S/c1-7(2)17-5-8-6-19-13(18-8)9-3-4-10(14)12(16)11(9)15/h3-4,6-7,17H,5H2,1-2H3
InChIKeyPHGGNLIETUAADR-UHFFFAOYSA-N
XLogP3.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.73
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

N-[[2-(2-fluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 81303969
N-[[2-(5-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 62388931
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 79756401
4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
CID 107935853
N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60641063
N-methyl-1-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]ethanamine
CID 114017895
N-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60683168
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 61281494
N-[(2-pyrimidin-4-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 63986832
N-methyl-4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 130632484
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
N-[[2-(2-methylquinolin-6-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 105379278

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine (CID 107935485) is N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine is CC(C)NCc1csc(-c2ccc(F)c(F)c2F)n1.
What is the InChIKey of N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
The InChIKey is PHGGNLIETUAADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-7(2)17-5-8-6-19-13(18-8)9-3-4-10(14)12(16)11(9)15/h3-4,6-7,17H,5H2,1-2H3.
What are the key properties of N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine has a molecular weight of 286.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107935485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).