N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine

C12H11F3N2O — CID 65288222

IUPACN-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
SMILESCCNCc1coc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C12H11F3N2O/c1-2-16-5-8-6-18-12(17-8)7-3-9(13)11(15)10(14)4-7/h3-4,6,16H,2,5H2,1H3
InChIKeyNBYQLYRBQDEVCO-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.87
Rot. Bonds4

About N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine

N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine (PubChem CID 65288222) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
PubChem CID65288222
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
SMILESCCNCc1coc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C12H11F3N2O/c1-2-16-5-8-6-18-12(17-8)7-3-9(13)11(15)10(14)4-7/h3-4,6,16H,2,5H2,1H3
InChIKeyNBYQLYRBQDEVCO-UHFFFAOYSA-N
XLogP2.87
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine (CID 65288222) is N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine is CCNCc1coc(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
The InChIKey is NBYQLYRBQDEVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-2-16-5-8-6-18-12(17-8)7-3-9(13)11(15)10(14)4-7/h3-4,6,16H,2,5H2,1H3.
What are the key properties of N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine has a molecular weight of 256.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 65288222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).