(4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H13F3N2O2 — CID 45102233

IUPAC(4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCOc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)8-2-1-3-10(6-8)18-5-4-9-7-19-11(16)17-9/h1-3,6,9H,4-5,7H2,(H2,16,17)/t9-/m0/s1
InChIKeyQKNCACFZFNWIMA-VIFPVBQESA-N
MW274.24 g/mol
LogP2.19
Rot. Bonds4

About (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45102233) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45102233
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name(4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCOc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)8-2-1-3-10(6-8)18-5-4-9-7-19-11(16)17-9/h1-3,6,9H,4-5,7H2,(H2,16,17)/t9-/m0/s1
InChIKeyQKNCACFZFNWIMA-VIFPVBQESA-N
XLogP2.19
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45102233) is (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCOc2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is QKNCACFZFNWIMA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)8-2-1-3-10(6-8)18-5-4-9-7-19-11(16)17-9/h1-3,6,9H,4-5,7H2,(H2,16,17)/t9-/m0/s1.
What are the key properties of (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 274.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45102233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).