N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C10H15F3N2S — CID 62402337

IUPACN-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CC(F)(F)F)nc1C
InChIInChI=1S/C10H15F3N2S/c1-3-4-14-6-8-7(2)15-9(16-8)5-10(11,12)13/h14H,3-6H2,1-2H3
InChIKeyKXXPFDNDFBNRHF-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.06
Rot. Bonds5

About N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 62402337) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID62402337
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC NameN-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CC(F)(F)F)nc1C
InChIInChI=1S/C10H15F3N2S/c1-3-4-14-6-8-7(2)15-9(16-8)5-10(11,12)13/h14H,3-6H2,1-2H3
InChIKeyKXXPFDNDFBNRHF-UHFFFAOYSA-N
XLogP3.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 62402337) is N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CC(F)(F)F)nc1C.
What is the InChIKey of N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is KXXPFDNDFBNRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c1-3-4-14-6-8-7(2)15-9(16-8)5-10(11,12)13/h14H,3-6H2,1-2H3.
What are the key properties of N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 252.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62402337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).