[6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

C12H11F5N2O3 — CID 168860960

IUPAC[6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C2C3CNCC32OC(=O)C(F)(F)F)noc1C(F)F
InChIInChI=1S/C12H11F5N2O3/c1-4-7(19-22-8(4)9(13)14)6-5-2-18-3-11(5,6)21-10(20)12(15,16)17/h5-6,9,18H,2-3H2,1H3
InChIKeyHVHBNCAQMSGCSG-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.08
Rot. Bonds3

About [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

[6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 168860960) has the molecular formula C12H11F5N2O3 and a molecular weight of 326.22 g/mol. Its IUPAC name is [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
PubChem CID168860960
Molecular FormulaC12H11F5N2O3
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Name[6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C2C3CNCC32OC(=O)C(F)(F)F)noc1C(F)F
InChIInChI=1S/C12H11F5N2O3/c1-4-7(19-22-8(4)9(13)14)6-5-2-18-3-11(5,6)21-10(20)12(15,16)17/h5-6,9,18H,2-3H2,1H3
InChIKeyHVHBNCAQMSGCSG-UHFFFAOYSA-N
XLogP2.08
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Azabicyclo[3.1.0]hexan-6-yl)-5-(difluoromethyl)-4-methyl-1,2-oxazole
CID 167524477
[6-(5-Methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
CID 168860944
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole
CID 169736276
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 175855242

Frequently Asked Questions

What is the IUPAC name of [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (CID 168860960) is [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is Cc1c(C2C3CNCC32OC(=O)C(F)(F)F)noc1C(F)F.
What is the InChIKey of [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HVHBNCAQMSGCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O3/c1-4-7(19-22-8(4)9(13)14)6-5-2-18-3-11(5,6)21-10(20)12(15,16)17/h5-6,9,18H,2-3H2,1H3.
What are the key properties of [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
[6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 326.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 168860960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).