1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C20H20F3NO — CID 21435093

IUPAC1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCN1CCC2(CC1)OC(c1ccccc1)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H20F3NO/c1-24-11-9-19(10-12-24)17-13-15(20(21,22)23)7-8-16(17)18(25-19)14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3
InChIKeyIUCGEKLWQUQNRW-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.75
Rot. Bonds1

About 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 21435093) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID21435093
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCN1CCC2(CC1)OC(c1ccccc1)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H20F3NO/c1-24-11-9-19(10-12-24)17-13-15(20(21,22)23)7-8-16(17)18(25-19)14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3
InChIKeyIUCGEKLWQUQNRW-UHFFFAOYSA-N
XLogP4.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 21435093) is 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is CN1CCC2(CC1)OC(c1ccccc1)c1ccc(C(F)(F)F)cc12.
What is the InChIKey of 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is IUCGEKLWQUQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-24-11-9-19(10-12-24)17-13-15(20(21,22)23)7-8-16(17)18(25-19)14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3.
What are the key properties of 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 347.38 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 21435093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).