1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone

C16H16F2N4O — CID 139021966

IUPAC1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)n1)N1CC2CC2(C(F)F)C1
InChIInChI=1S/C16H16F2N4O/c17-15(18)16-7-11(16)9-21(10-16)14(23)6-12-8-19-22(20-12)13-4-2-1-3-5-13/h1-5,8,11,15H,6-7,9-10H2
InChIKeyBICMAHQECUULGZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.92
Rot. Bonds4

About 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone

1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone (PubChem CID 139021966) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone
PubChem CID139021966
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)n1)N1CC2CC2(C(F)F)C1
InChIInChI=1S/C16H16F2N4O/c17-15(18)16-7-11(16)9-21(10-16)14(23)6-12-8-19-22(20-12)13-4-2-1-3-5-13/h1-5,8,11,15H,6-7,9-10H2
InChIKeyBICMAHQECUULGZ-UHFFFAOYSA-N
XLogP1.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone?
The IUPAC name of 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone (CID 139021966) is 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)n1)N1CC2CC2(C(F)F)C1.
What is the InChIKey of 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone?
The InChIKey is BICMAHQECUULGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-15(18)16-7-11(16)9-21(10-16)14(23)6-12-8-19-22(20-12)13-4-2-1-3-5-13/h1-5,8,11,15H,6-7,9-10H2.
What are the key properties of 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone?
1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone has a molecular weight of 318.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 139021966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).