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

C11H12FNO — CID 114835001

IUPAC4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
SMILESCC(O)(CC#N)Cc1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-11(14,6-7-13)8-9-2-4-10(12)5-3-9/h2-5,14H,6,8H2,1H3
InChIKeyJTKBPCRHWPALFU-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.03
Rot. Bonds3

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

4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile (PubChem CID 114835001) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
PubChem CID114835001
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
SMILESCC(O)(CC#N)Cc1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-11(14,6-7-13)8-9-2-4-10(12)5-3-9/h2-5,14H,6,8H2,1H3
InChIKeyJTKBPCRHWPALFU-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(ethylamino)-3-(4-fluorophenyl)-2-methylpropan-2-ol
CID 66038175
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
1-[1-(4-fluorophenyl)-2-hydroxypropan-2-yl]cyclobutane-1-carbonitrile
CID 114835013
1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol
CID 2781108
1-(4-fluorophenyl)-2,4-dimethylhexan-2-ol
CID 114832950
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980
3-[(4-fluorophenyl)methyl]pentan-3-ol
CID 60797567
1-(4-fluorophenyl)-2,4-dimethylheptan-2-ol
CID 114833191
1-(4-fluorophenyl)-2-methyl-3-thiophen-2-ylpropan-2-ol
CID 114833192
2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
CID 82111083
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
CID 131059334

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile?
The IUPAC name of 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile (CID 114835001) is 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile?
The canonical SMILES for 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile is CC(O)(CC#N)Cc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile?
The InChIKey is JTKBPCRHWPALFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-11(14,6-7-13)8-9-2-4-10(12)5-3-9/h2-5,14H,6,8H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile?
4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile has a molecular weight of 193.22 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile is sourced from PubChem (CID 114835001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).