4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile

C13H14FNO2 — CID 103376673

IUPAC4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(OCCCO)CCc2c(F)cccc21
InChIInChI=1S/C13H14FNO2/c14-12-4-1-3-11-10(12)5-6-13(11,9-15)17-8-2-7-16/h1,3-4,16H,2,5-8H2
InChIKeyFNFOKDHQOIUYMK-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.89
Rot. Bonds4

About 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile

4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile (PubChem CID 103376673) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
PubChem CID103376673
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(OCCCO)CCc2c(F)cccc21
InChIInChI=1S/C13H14FNO2/c14-12-4-1-3-11-10(12)5-6-13(11,9-15)17-8-2-7-16/h1,3-4,16H,2,5-8H2
InChIKeyFNFOKDHQOIUYMK-UHFFFAOYSA-N
XLogP1.89
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-Fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile
CID 59542272
(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
CID 69257197
(3-cyano-4-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
CID 69257791
1,1,2,4-Tetrafluoro-3-hydroxy-3-methylindene-2-carbonitrile
CID 146486849
3-(2-Ethenyl-6-fluoro-1-hydroxy-1,3-dihydroinden-2-yl)propanenitrile
CID 148431336
4'-Fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-1-carbonitrile
CID 150804083
1-fluoro-3-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 175328707
7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 176367044
7-fluoro-3-methoxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 176367317
(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile
CID 138980193
3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 154711647
3-(4-Fluoro-1-hydroxy-2,3-dihydroinden-1-yl)oxolane-3-carbonitrile
CID 83068959

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile (CID 103376673) is 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile is N#CC1(OCCCO)CCc2c(F)cccc21.
What is the InChIKey of 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
The InChIKey is FNFOKDHQOIUYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-12-4-1-3-11-10(12)5-6-13(11,9-15)17-8-2-7-16/h1,3-4,16H,2,5-8H2.
What are the key properties of 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile has a molecular weight of 235.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 103376673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).