1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one

C15H12F3NO2 — CID 171093039

IUPAC1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cc3ccc(C(F)(F)F)cc3o2)C1
InChIInChI=1S/C15H12F3NO2/c1-2-14(20)19-7-10(8-19)12-5-9-3-4-11(15(16,17)18)6-13(9)21-12/h2-6,10H,1,7-8H2
InChIKeyGVFRLNVPNCDITC-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.56
Rot. Bonds2

About 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 171093039) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID171093039
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cc3ccc(C(F)(F)F)cc3o2)C1
InChIInChI=1S/C15H12F3NO2/c1-2-14(20)19-7-10(8-19)12-5-9-3-4-11(15(16,17)18)6-13(9)21-12/h2-6,10H,1,7-8H2
InChIKeyGVFRLNVPNCDITC-UHFFFAOYSA-N
XLogP3.56
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 171093039) is 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2cc3ccc(C(F)(F)F)cc3o2)C1.
What is the InChIKey of 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is GVFRLNVPNCDITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-2-14(20)19-7-10(8-19)12-5-9-3-4-11(15(16,17)18)6-13(9)21-12/h2-6,10H,1,7-8H2.
What are the key properties of 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 295.26 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(trifluoromethyl)-1-benzofuran-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).