(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol

C12H13F3O3 — CID 114091258

IUPAC(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
SMILESOC(COc1ccc2c(c1)CC[C@@H]2O)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c13-12(14,15)11(17)6-18-8-2-3-9-7(5-8)1-4-10(9)16/h2-3,5,10-11,16-17H,1,4,6H2/t10-,11?/m0/s1
InChIKeyLWTPGLMXTBXUFR-VUWPPUDQSA-N
MW262.23 g/mol
LogP1.97
Rot. Bonds3

About (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol

(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol (PubChem CID 114091258) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
PubChem CID114091258
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
SMILESOC(COc1ccc2c(c1)CC[C@@H]2O)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c13-12(14,15)11(17)6-18-8-2-3-9-7(5-8)1-4-10(9)16/h2-3,5,10-11,16-17H,1,4,6H2/t10-,11?/m0/s1
InChIKeyLWTPGLMXTBXUFR-VUWPPUDQSA-N
XLogP1.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-hydroxybutoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684878
1,1,1-trifluoro-3-[[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propan-2-ol
CID 107683257
5-(2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684629
5-(2-hydroxy-2-phenylethoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684824
5-[3-(2,2,2-trifluoroethoxy)propoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684669
6-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1-benzofuran-3-ol
CID 63901709
5-(2-cyclopropylethoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684696
5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
(1R)-5-[2-(2-methylpropoxy)ethoxy]-2,3-dihydro-1H-inden-1-ol
CID 114091316
5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
CID 107684826
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568

Frequently Asked Questions

What is the IUPAC name of (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol (CID 114091258) is (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol is OC(COc1ccc2c(c1)CC[C@@H]2O)C(F)(F)F.
What is the InChIKey of (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is LWTPGLMXTBXUFR-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)11(17)6-18-8-2-3-9-7(5-8)1-4-10(9)16/h2-3,5,10-11,16-17H,1,4,6H2/t10-,11?/m0/s1.
What are the key properties of (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol?
(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 262.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 114091258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).