3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine

C19H23F3N2O3 — CID 56775455

IUPAC3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
SMILESCC(C)(C)c1cc(CC2(NCc3ccc(OC(F)(F)F)cc3)COC2)no1
InChIInChI=1S/C19H23F3N2O3/c1-17(2,3)16-8-14(24-27-16)9-18(11-25-12-18)23-10-13-4-6-15(7-5-13)26-19(20,21)22/h4-8,23H,9-12H2,1-3H3
InChIKeyZXENGTZFDDETBV-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.97
Rot. Bonds6

About 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine

3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine (PubChem CID 56775455) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
PubChem CID56775455
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
SMILESCC(C)(C)c1cc(CC2(NCc3ccc(OC(F)(F)F)cc3)COC2)no1
InChIInChI=1S/C19H23F3N2O3/c1-17(2,3)16-8-14(24-27-16)9-18(11-25-12-18)23-10-13-4-6-15(7-5-13)26-19(20,21)22/h4-8,23H,9-12H2,1-3H3
InChIKeyZXENGTZFDDETBV-UHFFFAOYSA-N
XLogP3.97
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The IUPAC name of 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine (CID 56775455) is 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine.
What is the SMILES notation for 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The canonical SMILES for 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine is CC(C)(C)c1cc(CC2(NCc3ccc(OC(F)(F)F)cc3)COC2)no1.
What is the InChIKey of 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The InChIKey is ZXENGTZFDDETBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-17(2,3)16-8-14(24-27-16)9-18(11-25-12-18)23-10-13-4-6-15(7-5-13)26-19(20,21)22/h4-8,23H,9-12H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine has a molecular weight of 384.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine is sourced from PubChem (CID 56775455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).