1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol

C14H18F3NO3 — CID 154800026

IUPAC1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESOCc1ccc2c(c1)N(CC(O)COCC(F)(F)F)CC2
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)9-21-8-12(20)6-18-4-3-11-2-1-10(7-19)5-13(11)18/h1-2,5,12,19-20H,3-4,6-9H2
InChIKeyRHXRFISJBHBBIJ-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.48
Rot. Bonds6

About 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol

1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 154800026) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID154800026
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESOCc1ccc2c(c1)N(CC(O)COCC(F)(F)F)CC2
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)9-21-8-12(20)6-18-4-3-11-2-1-10(7-19)5-13(11)18/h1-2,5,12,19-20H,3-4,6-9H2
InChIKeyRHXRFISJBHBBIJ-UHFFFAOYSA-N
XLogP1.48
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The IUPAC name of 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 154800026) is 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The canonical SMILES for 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol is OCc1ccc2c(c1)N(CC(O)COCC(F)(F)F)CC2.
What is the InChIKey of 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is RHXRFISJBHBBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)9-21-8-12(20)6-18-4-3-11-2-1-10(7-19)5-13(11)18/h1-2,5,12,19-20H,3-4,6-9H2.
What are the key properties of 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 305.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 154800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).