1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane

C44H53F12N3O7 — CID 158861529

About 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane

1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane (PubChem CID 158861529) has the molecular formula C44H53F12N3O7 and a molecular weight of 963.90 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane.

Molecular Properties

• Compound Name: 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
• PubChem CID: 158861529
• Molecular Formula: C44H53F12N3O7
• Molecular Weight: 963.90 g/mol
• Exact Mass: 963.37
• IUPAC Name: 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
• SMILES: C.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCC2)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc3c(c2)COC3)CC1.O=Cc1ccc2c(c1)COC2
• InChI: InChI=1S/C21H24F6N2O3.C13H17F6NO2.C9H8O2.CH4/c22-20(23,24)17(21(25,26)27)32-18(30)28-8-5-19(6-9-28)4-1-7-29(19)11-14-2-3-15-12-31-13-16(15)10-14;14-12(15,16)9(13(17,18)19)22-10(21)20-7-5-11(6-8-20)3-1-2-4-11;10-4-7-1-2-8-5-11-6-9(8)3-7;/h2-3,10,17H,1,4-9,11-13H2;9H,1-8H2;1-4H,5-6H2;1H4
• InChIKey: JASHTMFUCGRKGI-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 97.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.90
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

The IUPAC name of 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane (CID 158861529) is 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane.

What is the SMILES notation for 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

The canonical SMILES for 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane is C.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCC2)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc3c(c2)COC3)CC1.O=Cc1ccc2c(c1)COC2.

What is the InChIKey of 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

The InChIKey is JASHTMFUCGRKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N2O3.C13H17F6NO2.C9H8O2.CH4/c22-20(23,24)17(21(25,26)27)32-18(30)28-8-5-19(6-9-28)4-1-7-29(19)11-14-2-3-15-12-31-13-16(15)10-14;14-12(15,16)9(13(17,18)19)22-10(21)20-7-5-11(6-8-20)3-1-2-4-11;10-4-7-1-2-8-5-11-6-9(8)3-7;/h2-3,10,17H,1,4-9,11-13H2;9H,1-8H2;1-4H,5-6H2;1H4.

What are the key properties of 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane has a molecular weight of 963.90 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane is sourced from PubChem (CID 158861529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).