2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide

C9H13F3N2O — CID 116677845

IUPAC2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide
SMILESCC(C(=O)NCCC(F)(F)F)=C1CNC1
InChIInChI=1S/C9H13F3N2O/c1-6(7-4-13-5-7)8(15)14-3-2-9(10,11)12/h13H,2-5H2,1H3,(H,14,15)
InChIKeyBSGSXYCWWCMRKT-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.97
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide

2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 116677845) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID116677845
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide
SMILESCC(C(=O)NCCC(F)(F)F)=C1CNC1
InChIInChI=1S/C9H13F3N2O/c1-6(7-4-13-5-7)8(15)14-3-2-9(10,11)12/h13H,2-5H2,1H3,(H,14,15)
InChIKeyBSGSXYCWWCMRKT-UHFFFAOYSA-N
XLogP0.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide (CID 116677845) is 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide is CC(C(=O)NCCC(F)(F)F)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is BSGSXYCWWCMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6(7-4-13-5-7)8(15)14-3-2-9(10,11)12/h13H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide?
2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 222.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 116677845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).