4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile

C11H12FNO — CID 82111982

IUPAC4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile
SMILESCC(CC#N)C(O)c1ccccc1F
InChIInChI=1S/C11H12FNO/c1-8(6-7-13)11(14)9-4-2-3-5-10(9)12/h2-5,8,11,14H,6H2,1H3
InChIKeyLIGNTBXENBJZJG-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.41
Rot. Bonds3

About 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile

4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile (PubChem CID 82111982) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile
PubChem CID82111982
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile
SMILESCC(CC#N)C(O)c1ccccc1F
InChIInChI=1S/C11H12FNO/c1-8(6-7-13)11(14)9-4-2-3-5-10(9)12/h2-5,8,11,14H,6H2,1H3
InChIKeyLIGNTBXENBJZJG-UHFFFAOYSA-N
XLogP2.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

(1S,2S)-1-(2-fluorophenyl)propane-1,2-diol
CID 66633990
(1R,2S)-1-(2-fluorophenyl)propane-1,2-diol
CID 130128160
3-[bis(2-methylpropyl)amino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997084
3-[1-(2-fluorophenyl)ethylamino]butanenitrile
CID 61361823
3-(2-fluorophenyl)-3-(methylamino)propanenitrile
CID 116955204
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile
CID 82113940
3-[cyclohexyl(methyl)amino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997052
1-(2-fluorophenyl)-2-methyl-3-(4-propylpiperazin-1-yl)propan-1-ol
CID 115997045
3-[cyclopropyl(ethyl)amino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 112679918
1-(2-fluorophenyl)-3-[2-methoxyethyl(propan-2-yl)amino]-2-methylpropan-1-ol
CID 115997200
1-(2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457269

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile?
The IUPAC name of 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile (CID 82111982) is 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile?
The canonical SMILES for 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile is CC(CC#N)C(O)c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile?
The InChIKey is LIGNTBXENBJZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-8(6-7-13)11(14)9-4-2-3-5-10(9)12/h2-5,8,11,14H,6H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile?
4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile has a molecular weight of 193.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile is sourced from PubChem (CID 82111982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).