1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one

C11H17F2NO — CID 155738144

IUPAC1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(C=C(F)F)C1
InChIInChI=1S/C11H17F2NO/c1-11(2,3)5-10(15)14-6-8(7-14)4-9(12)13/h4,8H,5-7H2,1-3H3
InChIKeyBNUVGYSLANYINN-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.66
Rot. Bonds2

About 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 155738144) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID155738144
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(C=C(F)F)C1
InChIInChI=1S/C11H17F2NO/c1-11(2,3)5-10(15)14-6-8(7-14)4-9(12)13/h4,8H,5-7H2,1-3H3
InChIKeyBNUVGYSLANYINN-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one (CID 155738144) is 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(C=C(F)F)C1.
What is the InChIKey of 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is BNUVGYSLANYINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-11(2,3)5-10(15)14-6-8(7-14)4-9(12)13/h4,8H,5-7H2,1-3H3.
What are the key properties of 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 217.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 155738144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).