3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

C13H13F3N2O2 — CID 115007188

IUPAC3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESO=C1OC2CCNCC2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)8-2-1-3-9(6-8)18-10-7-17-5-4-11(10)20-12(18)19/h1-3,6,10-11,17H,4-5,7H2
InChIKeyKWCOWEOTMOWXLT-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.39
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 115007188) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID115007188
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESO=C1OC2CCNCC2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)8-2-1-3-9(6-8)18-10-7-17-5-4-11(10)20-12(18)19/h1-3,6,10-11,17H,4-5,7H2
InChIKeyKWCOWEOTMOWXLT-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

5-piperidin-3-yl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 115064963
5-pyrrolidin-3-yl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 115065111
1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 73162401
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065495
4-pyrrolidin-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 115064326
6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
CID 78206250
3-(3-fluorophenyl)-4-pyrrolidin-3-yl-1,3-oxazolidin-2-one
CID 115064304
5-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 67564066
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
N-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 119785591
1-[(3R)-piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 93115751

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 115007188) is 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is O=C1OC2CCNCC2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is KWCOWEOTMOWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)8-2-1-3-9(6-8)18-10-7-17-5-4-11(10)20-12(18)19/h1-3,6,10-11,17H,4-5,7H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 286.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 115007188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).