2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile

C10H10FNO — CID 22716505

IUPAC2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1cccc(C#N)c1F
InChIInChI=1S/C10H10FNO/c1-10(2,13)8-5-3-4-7(6-12)9(8)11/h3-5,13H,1-2H3
InChIKeyAMGYZMZYSHYRAV-UHFFFAOYSA-N
MW179.19 g/mol
LogP1.92
Rot. Bonds1

About 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile

2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile (PubChem CID 22716505) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile
PubChem CID22716505
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1cccc(C#N)c1F
InChIInChI=1S/C10H10FNO/c1-10(2,13)8-5-3-4-7(6-12)9(8)11/h3-5,13H,1-2H3
InChIKeyAMGYZMZYSHYRAV-UHFFFAOYSA-N
XLogP1.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenyl-2-propanol
CID 12053
2-Phenylbutan-2-ol
CID 15283
2-(3-Tolyl)-2-propanol
CID 255195
2-Phenyl-4-penten-2-ol
CID 143761
1-(4-Fluorophenyl)cyclohexanol
CID 261544
2-[Hydroxy(phenyl)methyl]prop-2-enenitrile
CID 10241077
3-(Hydroxymethyl)benzonitrile
CID 2734677
4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
3-Methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049715
4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049716
4-(1-Cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049717
(S)-2-phenylpent-4-en-2-ol
CID 6993279

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile (CID 22716505) is 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile is CC(C)(O)c1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile?
The InChIKey is AMGYZMZYSHYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO/c1-10(2,13)8-5-3-4-7(6-12)9(8)11/h3-5,13H,1-2H3.
What are the key properties of 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile?
2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile has a molecular weight of 179.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 22716505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).