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

C17H19F3N2O3 — CID 56775557

IUPAC3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine
SMILESCOCc1cc(CC2(NCc3ccc(C(F)(F)F)cc3)COC2)no1
InChIInChI=1S/C17H19F3N2O3/c1-23-9-15-6-14(22-25-15)7-16(10-24-11-16)21-8-12-2-4-13(5-3-12)17(18,19)20/h2-6,21H,7-11H2,1H3
InChIKeyPWRUKWOTDNXJKR-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.94
Rot. Bonds7

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

3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine (PubChem CID 56775557) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine
PubChem CID56775557
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine
SMILESCOCc1cc(CC2(NCc3ccc(C(F)(F)F)cc3)COC2)no1
InChIInChI=1S/C17H19F3N2O3/c1-23-9-15-6-14(22-25-15)7-16(10-24-11-16)21-8-12-2-4-13(5-3-12)17(18,19)20/h2-6,21H,7-11H2,1H3
InChIKeyPWRUKWOTDNXJKR-UHFFFAOYSA-N
XLogP2.94
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine?
The IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine (CID 56775557) is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine.
What is the SMILES notation for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine?
The canonical SMILES for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine is COCc1cc(CC2(NCc3ccc(C(F)(F)F)cc3)COC2)no1.
What is the InChIKey of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine?
The InChIKey is PWRUKWOTDNXJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-23-9-15-6-14(22-25-15)7-16(10-24-11-16)21-8-12-2-4-13(5-3-12)17(18,19)20/h2-6,21H,7-11H2,1H3.
What are the key properties of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine?
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine has a molecular weight of 356.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxetan-3-amine is sourced from PubChem (CID 56775557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).