6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

C7H9F2NO2 — CID 123504194

IUPAC6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1NC(CO)C2C1C2C(F)F
InChIInChI=1S/C7H9F2NO2/c8-6(9)4-3-2(1-11)10-7(12)5(3)4/h2-6,11H,1H2,(H,10,12)
InChIKeyNVKUUUHXLXMMOV-UHFFFAOYSA-N
MW177.15 g/mol
LogP-0.40
Rot. Bonds2

About 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 123504194) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID123504194
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1NC(CO)C2C1C2C(F)F
InChIInChI=1S/C7H9F2NO2/c8-6(9)4-3-2(1-11)10-7(12)5(3)4/h2-6,11H,1H2,(H,10,12)
InChIKeyNVKUUUHXLXMMOV-UHFFFAOYSA-N
XLogP-0.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4S,5R,6S)-6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 118414662
(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 118414769
(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one
CID 129405542
(4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 172642030
3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 5018466
3-hydrazinyl-4-(hydroxymethyl)azetidin-2-one
CID 54491574
(3S,4S)-3-hydrazinyl-4-(hydroxymethyl)azetidin-2-one
CID 57319641
(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 58605421
(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one
CID 67518726
(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one
CID 11745553
3-(fluoromethyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 166972552
5-(dihydroxymethyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 130149480

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 123504194) is 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is O=C1NC(CO)C2C1C2C(F)F.
What is the InChIKey of 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is NVKUUUHXLXMMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO2/c8-6(9)4-3-2(1-11)10-7(12)5(3)4/h2-6,11H,1H2,(H,10,12).
What are the key properties of 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 177.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 123504194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).