4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane

C12H19F3INO — CID 143899858

IUPAC4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane
SMILESCC(I)N1C(C)COC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3INO/c1-8-7-18-11(17(8)9(2)16)5-3-10(4-6-11)12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyFKHXIRSMINSZRS-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.94
Rot. Bonds1

About 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane

4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane (PubChem CID 143899858) has the molecular formula C12H19F3INO and a molecular weight of 377.19 g/mol. Its IUPAC name is 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane.

Molecular Properties

Compound Name4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane
PubChem CID143899858
Molecular FormulaC12H19F3INO
Molecular Weight377.19 g/mol
Exact Mass377.05
IUPAC Name4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane
SMILESCC(I)N1C(C)COC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3INO/c1-8-7-18-11(17(8)9(2)16)5-3-10(4-6-11)12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyFKHXIRSMINSZRS-UHFFFAOYSA-N
XLogP3.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane?
The IUPAC name of 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane (CID 143899858) is 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane.
What is the SMILES notation for 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane?
The canonical SMILES for 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane is CC(I)N1C(C)COC12CCC(C(F)(F)F)CC2.
What is the InChIKey of 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane?
The InChIKey is FKHXIRSMINSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3INO/c1-8-7-18-11(17(8)9(2)16)5-3-10(4-6-11)12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane?
4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane has a molecular weight of 377.19 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-iodoethyl)-3-methyl-8-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]decane is sourced from PubChem (CID 143899858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).