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

C13H13F3N2O — CID 115065495

IUPAC2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
SMILESFC(F)(F)c1cccc(C2=NC3CNCCC3O2)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-3-1-2-8(6-9)12-18-10-7-17-5-4-11(10)19-12/h1-3,6,10-11,17H,4-5,7H2
InChIKeyIVXYHZJPJBKTMO-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.21
Rot. Bonds1

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

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 115065495) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
PubChem CID115065495
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
SMILESFC(F)(F)c1cccc(C2=NC3CNCCC3O2)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-3-1-2-8(6-9)12-18-10-7-17-5-4-11(10)19-12/h1-3,6,10-11,17H,4-5,7H2
InChIKeyIVXYHZJPJBKTMO-UHFFFAOYSA-N
XLogP2.21
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 115007188
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
3-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 116996854
N-pyrrolidin-3-yl-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 168909107
5-pyrrolidin-3-yl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 115065111
2-pyrrolidin-3-yl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 115061824
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 67984069
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]morpholine
CID 103971977
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065665
N-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-amine
CID 63297008
5-pyrrolidin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 114716457

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine (CID 115065495) is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine is FC(F)(F)c1cccc(C2=NC3CNCCC3O2)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is IVXYHZJPJBKTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)9-3-1-2-8(6-9)12-18-10-7-17-5-4-11(10)19-12/h1-3,6,10-11,17H,4-5,7H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine?
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 270.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 115065495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).