(3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

C7H10F3NO — CID 101130581

IUPAC(3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESFC(F)(F)[C@H]1OC[C@@H]2CCCN21
InChIInChI=1S/C7H10F3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKeyKLFMRRGFOVQXDI-NTSWFWBYSA-N
MW181.16 g/mol
LogP1.37
Rot. Bonds

About (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

(3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 101130581) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID101130581
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name(3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESFC(F)(F)[C@H]1OC[C@@H]2CCCN21
InChIInChI=1S/C7H10F3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKeyKLFMRRGFOVQXDI-NTSWFWBYSA-N
XLogP1.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Oxapyrrolizidine
CID 59165013
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141392307
(6S,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470020
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470030
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470032
(6S,7aS)-6-fluoro-6-(fluoromethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470038
1-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 174851567
1-(Trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 175795738
(7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 101417766
4-Methoxy-2alpha-(trifluoromethyl)-3,4beta-propanooxazolidine
CID 102253563
(7aS)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 154359490
6,6-Difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium
CID 162606685

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (CID 101130581) is (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is FC(F)(F)[C@H]1OC[C@@H]2CCCN21.
What is the InChIKey of (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is KLFMRRGFOVQXDI-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H10F3NO/c8-7(9,10)6-11-3-1-2-5(11)4-12-6/h5-6H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
(3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 181.16 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 101130581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).