2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine

C8H9F3N2O — CID 131123208

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESFC(F)(F)c1nc2c(o1)CCNCC2
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)7-13-5-1-3-12-4-2-6(5)14-7/h12H,1-4H2
InChIKeyDSTWKSAKHRNETF-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.38
Rot. Bonds

About 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine

2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (PubChem CID 131123208) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
PubChem CID131123208
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESFC(F)(F)c1nc2c(o1)CCNCC2
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)7-13-5-1-3-12-4-2-6(5)14-7/h12H,1-4H2
InChIKeyDSTWKSAKHRNETF-UHFFFAOYSA-N
XLogP1.38
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (CID 131123208) is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is FC(F)(F)c1nc2c(o1)CCNCC2.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The InChIKey is DSTWKSAKHRNETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c9-8(10,11)7-13-5-1-3-12-4-2-6(5)14-7/h12H,1-4H2.
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine has a molecular weight of 206.17 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is sourced from PubChem (CID 131123208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).