2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile

C13H17FN2O — CID 103768337

IUPAC2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
SMILESCCC(C)(CCO)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H17FN2O/c1-3-13(2,7-8-17)16-12-6-4-5-11(14)10(12)9-15/h4-6,16-17H,3,7-8H2,1-2H3
InChIKeyZWJFCEGQUIACDI-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.66
Rot. Bonds5

About 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile

2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile (PubChem CID 103768337) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
PubChem CID103768337
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
SMILESCCC(C)(CCO)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H17FN2O/c1-3-13(2,7-8-17)16-12-6-4-5-11(14)10(12)9-15/h4-6,16-17H,3,7-8H2,1-2H3
InChIKeyZWJFCEGQUIACDI-UHFFFAOYSA-N
XLogP2.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 106171261
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
CID 133495669
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
2-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-methylpyridine-3-carbonitrile
CID 113412332
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-fluoro-6-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 43400425
2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400
N-(2-cyano-3-fluorophenyl)-2-hydroxyethanesulfonamide
CID 79588959
2-amino-N-(2-cyano-3-fluorophenyl)-2-methylpropanamide
CID 61264990

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile (CID 103768337) is 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile is CCC(C)(CCO)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The InChIKey is ZWJFCEGQUIACDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-13(2,7-8-17)16-12-6-4-5-11(14)10(12)9-15/h4-6,16-17H,3,7-8H2,1-2H3.
What are the key properties of 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 103768337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).