2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H15F6NO2 — CID 11560454

IUPAC2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOCc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)17(28,19(23,24)25)14-6-7-16-13(8-14)9-15(11-27)26(16)10-12-4-2-1-3-5-12/h1-9,27-28H,10-11H2
InChIKeyFREXKGCSBQHKCQ-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.49
Rot. Bonds4

About 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11560454) has the molecular formula C19H15F6NO2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11560454
Molecular FormulaC19H15F6NO2
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOCc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)17(28,19(23,24)25)14-6-7-16-13(8-14)9-15(11-27)26(16)10-12-4-2-1-3-5-12/h1-9,27-28H,10-11H2
InChIKeyFREXKGCSBQHKCQ-UHFFFAOYSA-N
XLogP4.49
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11560454) is 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OCc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FREXKGCSBQHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO2/c20-18(21,22)17(28,19(23,24)25)14-6-7-16-13(8-14)9-15(11-27)26(16)10-12-4-2-1-3-5-12/h1-9,27-28H,10-11H2.
What are the key properties of 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 403.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(hydroxymethyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11560454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).