[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C17H19F4NO2 — CID 155500284

IUPAC[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESOC[C@H]1[C@H]2CN(Cc3cc(C(F)(F)F)ccc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C17H19F4NO2/c18-14-2-1-11(17(19,20)21)5-10(14)6-22-7-13-12(8-23)15-3-4-16(13,9-22)24-15/h1-2,5,12-13,15,23H,3-4,6-9H2/t12-,13+,15+,16+/m0/s1
InChIKeyVADLYTRLDSEQII-SJXGUFTOSA-N
MW345.34 g/mol
LogP2.82
Rot. Bonds3

About [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 155500284) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID155500284
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Name[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESOC[C@H]1[C@H]2CN(Cc3cc(C(F)(F)F)ccc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C17H19F4NO2/c18-14-2-1-11(17(19,20)21)5-10(14)6-22-7-13-12(8-23)15-3-4-16(13,9-22)24-15/h1-2,5,12-13,15,23H,3-4,6-9H2/t12-,13+,15+,16+/m0/s1
InChIKeyVADLYTRLDSEQII-SJXGUFTOSA-N
XLogP2.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 155500284) is [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is OC[C@H]1[C@H]2CN(Cc3cc(C(F)(F)F)ccc3F)C[C@]23CC[C@H]1O3.
What is the InChIKey of [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is VADLYTRLDSEQII-SJXGUFTOSA-N. The full InChI is InChI=1S/C17H19F4NO2/c18-14-2-1-11(17(19,20)21)5-10(14)6-22-7-13-12(8-23)15-3-4-16(13,9-22)24-15/h1-2,5,12-13,15,23H,3-4,6-9H2/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 345.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 155500284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).