2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol

C17H20F3NO — CID 167764645

IUPAC2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol
SMILESOc1ccc2c(c1)C1(CC1)CN(CC1(C(F)(F)F)CCC1)C2
InChIInChI=1S/C17H20F3NO/c18-17(19,20)16(4-1-5-16)11-21-9-12-2-3-13(22)8-14(12)15(10-21)6-7-15/h2-3,8,22H,1,4-7,9-11H2
InChIKeyMCXFDHIVJDAZET-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.97
Rot. Bonds2

About 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol

2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol (PubChem CID 167764645) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol.

Molecular Properties

Compound Name2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol
PubChem CID167764645
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol
SMILESOc1ccc2c(c1)C1(CC1)CN(CC1(C(F)(F)F)CCC1)C2
InChIInChI=1S/C17H20F3NO/c18-17(19,20)16(4-1-5-16)11-21-9-12-2-3-13(22)8-14(12)15(10-21)6-7-15/h2-3,8,22H,1,4-7,9-11H2
InChIKeyMCXFDHIVJDAZET-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol?
The IUPAC name of 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol (CID 167764645) is 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol.
What is the SMILES notation for 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol?
The canonical SMILES for 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol is Oc1ccc2c(c1)C1(CC1)CN(CC1(C(F)(F)F)CCC1)C2.
What is the InChIKey of 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol?
The InChIKey is MCXFDHIVJDAZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c18-17(19,20)16(4-1-5-16)11-21-9-12-2-3-13(22)8-14(12)15(10-21)6-7-15/h2-3,8,22H,1,4-7,9-11H2.
What are the key properties of 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol?
2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol has a molecular weight of 311.35 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(trifluoromethyl)cyclobutyl]methyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-ol is sourced from PubChem (CID 167764645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).