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

C9H13F3N2O — CID 83959748

IUPACN-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1onc(C(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-3-4-13-5-7-6(2)8(14-15-7)9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyPJMPXBPEHHDOQP-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.50
Rot. Bonds4

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

N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine (PubChem CID 83959748) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine
PubChem CID83959748
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1onc(C(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-3-4-13-5-7-6(2)8(14-15-7)9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyPJMPXBPEHHDOQP-UHFFFAOYSA-N
XLogP2.50
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine (CID 83959748) is N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine is CCCNCc1onc(C(F)(F)F)c1C.
What is the InChIKey of N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine?
The InChIKey is PJMPXBPEHHDOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-3-4-13-5-7-6(2)8(14-15-7)9(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 83959748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).