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

C8H9ClF2N2O — CID 130624781

IUPAC2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESFC(F)(Cl)c1nc2c(o1)CCNCC2
InChIInChI=1S/C8H9ClF2N2O/c9-8(10,11)7-13-5-1-3-12-4-2-6(5)14-7/h12H,1-4H2
InChIKeyRXTOAYTVPCSDAW-UHFFFAOYSA-N
MW222.62 g/mol
LogP1.65
Rot. Bonds1

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

2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (PubChem CID 130624781) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
PubChem CID130624781
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESFC(F)(Cl)c1nc2c(o1)CCNCC2
InChIInChI=1S/C8H9ClF2N2O/c9-8(10,11)7-13-5-1-3-12-4-2-6(5)14-7/h12H,1-4H2
InChIKeyRXTOAYTVPCSDAW-UHFFFAOYSA-N
XLogP1.65
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The IUPAC name of 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (CID 130624781) is 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is FC(F)(Cl)c1nc2c(o1)CCNCC2.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The InChIKey is RXTOAYTVPCSDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/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-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine has a molecular weight of 222.62 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is sourced from PubChem (CID 130624781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).