3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile

C13H14FNO — CID 59542272

IUPAC3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile
SMILESCC1(CCC#N)Cc2ccc(F)cc2C1O
InChIInChI=1S/C13H14FNO/c1-13(5-2-6-15)8-9-3-4-10(14)7-11(9)12(13)16/h3-4,7,12,16H,2,5,8H2,1H3
InChIKeyIJQWOQJCTFNGHU-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.73
Rot. Bonds2

About 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile

3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile (PubChem CID 59542272) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile
PubChem CID59542272
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile
SMILESCC1(CCC#N)Cc2ccc(F)cc2C1O
InChIInChI=1S/C13H14FNO/c1-13(5-2-6-15)8-9-3-4-10(14)7-11(9)12(13)16/h3-4,7,12,16H,2,5,8H2,1H3
InChIKeyIJQWOQJCTFNGHU-UHFFFAOYSA-N
XLogP2.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile?
The IUPAC name of 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile (CID 59542272) is 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile.
What is the SMILES notation for 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile?
The canonical SMILES for 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile is CC1(CCC#N)Cc2ccc(F)cc2C1O.
What is the InChIKey of 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile?
The InChIKey is IJQWOQJCTFNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-13(5-2-6-15)8-9-3-4-10(14)7-11(9)12(13)16/h3-4,7,12,16H,2,5,8H2,1H3.
What are the key properties of 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile?
3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile has a molecular weight of 219.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile is sourced from PubChem (CID 59542272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).