3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one

C9H15F3N2O — CID 69255418

IUPAC3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one
SMILESCCCCCNC1C(=O)NC1C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-2-3-4-5-13-6-7(9(10,11)12)14-8(6)15/h6-7,13H,2-5H2,1H3,(H,14,15)
InChIKeyGRABFHJEECWKOZ-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.20
Rot. Bonds5

About 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one

3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one (PubChem CID 69255418) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one.

Molecular Properties

Compound Name3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one
PubChem CID69255418
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one
SMILESCCCCCNC1C(=O)NC1C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-2-3-4-5-13-6-7(9(10,11)12)14-8(6)15/h6-7,13H,2-5H2,1H3,(H,14,15)
InChIKeyGRABFHJEECWKOZ-UHFFFAOYSA-N
XLogP1.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one?
The IUPAC name of 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one (CID 69255418) is 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one.
What is the SMILES notation for 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one?
The canonical SMILES for 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one is CCCCCNC1C(=O)NC1C(F)(F)F.
What is the InChIKey of 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one?
The InChIKey is GRABFHJEECWKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-2-3-4-5-13-6-7(9(10,11)12)14-8(6)15/h6-7,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one?
3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one has a molecular weight of 224.23 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylamino)-4-(trifluoromethyl)azetidin-2-one is sourced from PubChem (CID 69255418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).