1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride

C34H38BrClF6N2O6 — CID 162217135

IUPAC1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride
SMILESC=COCCCC.CC(=O)c1ccc2c(c1)COC21CN(C(=O)CC(F)(F)F)C1.Cl.O=C(CC(F)(F)F)N1CC2(C1)OCc1cc(Br)ccc12
InChIInChI=1S/C15H14F3NO3.C13H11BrF3NO2.C6H12O.ClH/c1-9(20)10-2-3-12-11(4-10)6-22-14(12)7-19(8-14)13(21)5-15(16,17)18;14-9-1-2-10-8(3-9)5-20-12(10)6-18(7-12)11(19)4-13(15,16)17;1-3-5-6-7-4-2;/h2-4H,5-8H2,1H3;1-3H,4-7H2;4H,2-3,5-6H2,1H3;1H
InChIKeyZWAYDTRWEZDQDF-UHFFFAOYSA-N
MW800.03 g/mol
LogP7.75
Rot. Bonds7

About 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride

1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride (PubChem CID 162217135) has the molecular formula C34H38BrClF6N2O6 and a molecular weight of 800.03 g/mol. Its IUPAC name is 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride.

Molecular Properties

Compound Name1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride
PubChem CID162217135
Molecular FormulaC34H38BrClF6N2O6
Molecular Weight800.03 g/mol
Exact Mass798.15
IUPAC Name1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride
SMILESC=COCCCC.CC(=O)c1ccc2c(c1)COC21CN(C(=O)CC(F)(F)F)C1.Cl.O=C(CC(F)(F)F)N1CC2(C1)OCc1cc(Br)ccc12
InChIInChI=1S/C15H14F3NO3.C13H11BrF3NO2.C6H12O.ClH/c1-9(20)10-2-3-12-11(4-10)6-22-14(12)7-19(8-14)13(21)5-15(16,17)18;14-9-1-2-10-8(3-9)5-20-12(10)6-18(7-12)11(19)4-13(15,16)17;1-3-5-6-7-4-2;/h2-4H,5-8H2,1H3;1-3H,4-7H2;4H,2-3,5-6H2,1H3;1H
InChIKeyZWAYDTRWEZDQDF-UHFFFAOYSA-N
XLogP7.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.03
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride?
The IUPAC name of 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride (CID 162217135) is 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride.
What is the SMILES notation for 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride?
The canonical SMILES for 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride is C=COCCCC.CC(=O)c1ccc2c(c1)COC21CN(C(=O)CC(F)(F)F)C1.Cl.O=C(CC(F)(F)F)N1CC2(C1)OCc1cc(Br)ccc12.
What is the InChIKey of 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride?
The InChIKey is ZWAYDTRWEZDQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3.C13H11BrF3NO2.C6H12O.ClH/c1-9(20)10-2-3-12-11(4-10)6-22-14(12)7-19(8-14)13(21)5-15(16,17)18;14-9-1-2-10-8(3-9)5-20-12(10)6-18(7-12)11(19)4-13(15,16)17;1-3-5-6-7-4-2;/h2-4H,5-8H2,1H3;1-3H,4-7H2;4H,2-3,5-6H2,1H3;1H.
What are the key properties of 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride?
1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride has a molecular weight of 800.03 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride is sourced from PubChem (CID 162217135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).