5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole

C15H16F4N2O2 — CID 151418659

IUPAC5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole
SMILESFc1cc(OC(F)(F)F)ccc1[C@H]1C[C@@H](C2=CCNO2)CCN1
InChIInChI=1S/C15H16F4N2O2/c16-12-8-10(22-15(17,18)19)1-2-11(12)13-7-9(3-5-20-13)14-4-6-21-23-14/h1-2,4,8-9,13,20-21H,3,5-7H2/t9-,13+/m0/s1
InChIKeyPABKDHAAUPMGFB-TVQRCGJNSA-N
MW332.30 g/mol
LogP3.18
Rot. Bonds3

About 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole

5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole (PubChem CID 151418659) has the molecular formula C15H16F4N2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole
PubChem CID151418659
Molecular FormulaC15H16F4N2O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole
SMILESFc1cc(OC(F)(F)F)ccc1[C@H]1C[C@@H](C2=CCNO2)CCN1
InChIInChI=1S/C15H16F4N2O2/c16-12-8-10(22-15(17,18)19)1-2-11(12)13-7-9(3-5-20-13)14-4-6-21-23-14/h1-2,4,8-9,13,20-21H,3,5-7H2/t9-,13+/m0/s1
InChIKeyPABKDHAAUPMGFB-TVQRCGJNSA-N
XLogP3.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole?
The IUPAC name of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole (CID 151418659) is 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole is Fc1cc(OC(F)(F)F)ccc1[C@H]1C[C@@H](C2=CCNO2)CCN1.
What is the InChIKey of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole?
The InChIKey is PABKDHAAUPMGFB-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H16F4N2O2/c16-12-8-10(22-15(17,18)19)1-2-11(12)13-7-9(3-5-20-13)14-4-6-21-23-14/h1-2,4,8-9,13,20-21H,3,5-7H2/t9-,13+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole?
5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole has a molecular weight of 332.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]-2,3-dihydro-1,2-oxazole is sourced from PubChem (CID 151418659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).