2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole

C6H7F3N2O — CID 83949332

IUPAC2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
SMILESFC(F)(F)C1=NC2CNCC2O1
InChIInChI=1S/C6H7F3N2O/c7-6(8,9)5-11-3-1-10-2-4(3)12-5/h3-4,10H,1-2H2
InChIKeyKVUBJXDWTPSZBW-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.32
Rot. Bonds

About 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole

2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole (PubChem CID 83949332) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
PubChem CID83949332
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
SMILESFC(F)(F)C1=NC2CNCC2O1
InChIInChI=1S/C6H7F3N2O/c7-6(8,9)5-11-3-1-10-2-4(3)12-5/h3-4,10H,1-2H2
InChIKeyKVUBJXDWTPSZBW-UHFFFAOYSA-N
XLogP0.32
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-amine
CID 67310454
2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
CID 83949335
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065495
3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol
CID 115065456
5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
CID 117274137
(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
CID 124917431
1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole
CID 59650642
2-(azetidin-3-yl)-5-(trifluoromethyl)pyridine
CID 71302276
3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine
CID 176956714
(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
CID 86626599
2-(azetidin-3-yl)-5-methyl-4-(trifluoromethyl)-1,3-oxazole
CID 105458332
4-(azetidin-3-yl)-5-methyl-2-(trifluoromethyl)-1,3-oxazole
CID 105458330

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
The IUPAC name of 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole (CID 83949332) is 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole.
What is the SMILES notation for 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
The canonical SMILES for 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole is FC(F)(F)C1=NC2CNCC2O1.
What is the InChIKey of 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
The InChIKey is KVUBJXDWTPSZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c7-6(8,9)5-11-3-1-10-2-4(3)12-5/h3-4,10H,1-2H2.
What are the key properties of 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole has a molecular weight of 180.13 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole is sourced from PubChem (CID 83949332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).