(4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H12F4N2O2 — CID 24967914

IUPAC(4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(OC(F)(F)F)c(F)c2)CO1
InChIInChI=1S/C12H12F4N2O2/c13-9-5-7(1-3-8-6-19-11(17)18-8)2-4-10(9)20-12(14,15)16/h2,4-5,8H,1,3,6H2,(H2,17,18)/t8-/m0/s1
InChIKeyNZNXPTSOMYOAMN-QMMMGPOBSA-N
MW292.23 g/mol
LogP2.37
Rot. Bonds4

About (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24967914) has the molecular formula C12H12F4N2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24967914
Molecular FormulaC12H12F4N2O2
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name(4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(OC(F)(F)F)c(F)c2)CO1
InChIInChI=1S/C12H12F4N2O2/c13-9-5-7(1-3-8-6-19-11(17)18-8)2-4-10(9)20-12(14,15)16/h2,4-5,8H,1,3,6H2,(H2,17,18)/t8-/m0/s1
InChIKeyNZNXPTSOMYOAMN-QMMMGPOBSA-N
XLogP2.37
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.37
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-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24967914) is (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(OC(F)(F)F)c(F)c2)CO1.
What is the InChIKey of (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is NZNXPTSOMYOAMN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F4N2O2/c13-9-5-7(1-3-8-6-19-11(17)18-8)2-4-10(9)20-12(14,15)16/h2,4-5,8H,1,3,6H2,(H2,17,18)/t8-/m0/s1.
What are the key properties of (4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 292.23 g/mol, XLogP of 2.37, 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-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24967914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).