4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one

C19H17F3O3 — CID 97331954

IUPAC4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one
SMILESC[C@@](O)(COc1cccc2c1CCC2=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3O3/c1-18(24,12-4-2-5-13(10-12)19(20,21)22)11-25-17-7-3-6-14-15(17)8-9-16(14)23/h2-7,10,24H,8-9,11H2,1H3/t18-/m1/s1
InChIKeyUICDKUCSWPGULU-GOSISDBHSA-N
MW350.34 g/mol
LogP4.12
Rot. Bonds4

About 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one

4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one (PubChem CID 97331954) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one
PubChem CID97331954
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one
SMILESC[C@@](O)(COc1cccc2c1CCC2=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3O3/c1-18(24,12-4-2-5-13(10-12)19(20,21)22)11-25-17-7-3-6-14-15(17)8-9-16(14)23/h2-7,10,24H,8-9,11H2,1H3/t18-/m1/s1
InChIKeyUICDKUCSWPGULU-GOSISDBHSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one
CID 114209493
4-(2-chloroprop-2-enoxy)-2,3-dihydroinden-1-one
CID 60705449
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydroinden-1-one
CID 23157487
4-(2-methoxyethoxy)-2,3-dihydroinden-1-one
CID 60705268
4-[(2,4-dichlorophenyl)methoxy]-2,3-dihydroinden-1-one
CID 60705420
N-cyclohexyl-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 41402250
N-[1-(4-fluorophenyl)ethyl]-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 134010739
4-(2-hydroxy-2-phenylethoxy)-2,3-dihydroinden-1-one
CID 63091023
N-[2,6-di(propan-2-yl)phenyl]-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 41402308
5-fluoro-2-(2-hydroxy-2-phenylpropoxy)benzaldehyde
CID 107697932
6,6,6-trifluoro-2-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 116535882
4-fluoro-2-[(1-oxo-2,3-dihydroinden-4-yl)oxymethyl]benzonitrile
CID 103759988

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one (CID 97331954) is 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one is C[C@@](O)(COc1cccc2c1CCC2=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one?
The InChIKey is UICDKUCSWPGULU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-18(24,12-4-2-5-13(10-12)19(20,21)22)11-25-17-7-3-6-14-15(17)8-9-16(14)23/h2-7,10,24H,8-9,11H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one?
4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one has a molecular weight of 350.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 97331954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).