2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile

C17H17FN2O — CID 133495669

IUPAC2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
SMILESCC(O)(CCNc1cccc(F)c1C#N)c1ccccc1
InChIInChI=1S/C17H17FN2O/c1-17(21,13-6-3-2-4-7-13)10-11-20-16-9-5-8-15(18)14(16)12-19/h2-9,20-21H,10-11H2,1H3
InChIKeyPRHIFYVMUXPWFT-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.41
Rot. Bonds5

About 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile

2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile (PubChem CID 133495669) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
PubChem CID133495669
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
SMILESCC(O)(CCNc1cccc(F)c1C#N)c1ccccc1
InChIInChI=1S/C17H17FN2O/c1-17(21,13-6-3-2-4-7-13)10-11-20-16-9-5-8-15(18)14(16)12-19/h2-9,20-21H,10-11H2,1H3
InChIKeyPRHIFYVMUXPWFT-UHFFFAOYSA-N
XLogP3.41
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 32809400
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2-fluoro-6-(octylamino)benzonitrile
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2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 103768337
2-fluoro-6-(2-phenylpropylamino)benzonitrile
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2-fluoro-6-[4-(pyridin-2-ylamino)butylamino]benzonitrile
CID 51134818
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
N-benzyl-3-(2-cyano-3-fluoroanilino)propanamide
CID 133279513
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile (CID 133495669) is 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile is CC(O)(CCNc1cccc(F)c1C#N)c1ccccc1.
What is the InChIKey of 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile?
The InChIKey is PRHIFYVMUXPWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-17(21,13-6-3-2-4-7-13)10-11-20-16-9-5-8-15(18)14(16)12-19/h2-9,20-21H,10-11H2,1H3.
What are the key properties of 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile?
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile is sourced from PubChem (CID 133495669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).