3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C11H12FNO — CID 79137229

IUPAC3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccccc1F
InChIInChI=1S/C11H12FNO/c1-11(2,7-13)10(14)8-5-3-4-6-9(8)12/h3-6,10,14H,1-2H3
InChIKeyKHXYSTJALWDVBB-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.41
Rot. Bonds2

About 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 79137229) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID79137229
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccccc1F
InChIInChI=1S/C11H12FNO/c1-11(2,7-13)10(14)8-5-3-4-6-9(8)12/h3-6,10,14H,1-2H3
InChIKeyKHXYSTJALWDVBB-UHFFFAOYSA-N
XLogP2.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 79137229) is 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is KHXYSTJALWDVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-11(2,7-13)10(14)8-5-3-4-6-9(8)12/h3-6,10,14H,1-2H3.
What are the key properties of 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 193.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 79137229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).