1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one

C9H16FNO — CID 121188791

IUPAC1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(CF)C1
InChIInChI=1S/C9H16FNO/c1-7(2)3-9(12)11-5-8(4-10)6-11/h7-8H,3-6H2,1-2H3
InChIKeyVBLBIMKRIKYIRJ-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.46
Rot. Bonds3

About 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one

1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one (PubChem CID 121188791) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one
PubChem CID121188791
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(CF)C1
InChIInChI=1S/C9H16FNO/c1-7(2)3-9(12)11-5-8(4-10)6-11/h7-8H,3-6H2,1-2H3
InChIKeyVBLBIMKRIKYIRJ-UHFFFAOYSA-N
XLogP1.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one (CID 121188791) is 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC(CF)C1.
What is the InChIKey of 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one?
The InChIKey is VBLBIMKRIKYIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-7(2)3-9(12)11-5-8(4-10)6-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one?
1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one has a molecular weight of 173.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)azetidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 121188791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).