6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol

C15H14F3NO2 — CID 175844007

IUPAC6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol
SMILESOC1=COC(CN2Cc3ccc(C(F)(F)F)cc3C2)=CC1
InChIInChI=1S/C15H14F3NO2/c16-15(17,18)12-2-1-10-6-19(7-11(10)5-12)8-14-4-3-13(20)9-21-14/h1-2,4-5,9,20H,3,6-8H2
InChIKeyWWPOMVLEXDKEIA-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.72
Rot. Bonds2

About 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol

6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol (PubChem CID 175844007) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol.

Molecular Properties

Compound Name6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol
PubChem CID175844007
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol
SMILESOC1=COC(CN2Cc3ccc(C(F)(F)F)cc3C2)=CC1
InChIInChI=1S/C15H14F3NO2/c16-15(17,18)12-2-1-10-6-19(7-11(10)5-12)8-14-4-3-13(20)9-21-14/h1-2,4-5,9,20H,3,6-8H2
InChIKeyWWPOMVLEXDKEIA-UHFFFAOYSA-N
XLogP3.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol?
The IUPAC name of 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol (CID 175844007) is 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol.
What is the SMILES notation for 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol?
The canonical SMILES for 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol is OC1=COC(CN2Cc3ccc(C(F)(F)F)cc3C2)=CC1.
What is the InChIKey of 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol?
The InChIKey is WWPOMVLEXDKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c16-15(17,18)12-2-1-10-6-19(7-11(10)5-12)8-14-4-3-13(20)9-21-14/h1-2,4-5,9,20H,3,6-8H2.
What are the key properties of 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol?
6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol has a molecular weight of 297.28 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]-4H-pyran-3-ol is sourced from PubChem (CID 175844007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).