1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one

C12H18F3NO — CID 137499368

IUPAC1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(C2CCCC2)C1
InChIInChI=1S/C12H18F3NO/c13-12(14,15)6-5-11(17)16-7-10(8-16)9-3-1-2-4-9/h9-10H,1-8H2
InChIKeyDAWCQIUTSOHFLY-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one

1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 137499368) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one
PubChem CID137499368
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(C2CCCC2)C1
InChIInChI=1S/C12H18F3NO/c13-12(14,15)6-5-11(17)16-7-10(8-16)9-3-1-2-4-9/h9-10H,1-8H2
InChIKeyDAWCQIUTSOHFLY-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one (CID 137499368) is 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CC(C2CCCC2)C1.
What is the InChIKey of 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is DAWCQIUTSOHFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-12(14,15)6-5-11(17)16-7-10(8-16)9-3-1-2-4-9/h9-10H,1-8H2.
What are the key properties of 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one?
1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 249.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylazetidin-1-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 137499368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).