5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile

C12H15FN2O — CID 115657750

IUPAC5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
SMILESCCC(CCO)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H15FN2O/c1-2-11(5-6-16)15-12-4-3-10(13)7-9(12)8-14/h3-4,7,11,15-16H,2,5-6H2,1H3
InChIKeyWUMIRSBEENJRLS-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.27
Rot. Bonds5

About 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile

5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile (PubChem CID 115657750) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
PubChem CID115657750
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
SMILESCCC(CCO)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H15FN2O/c1-2-11(5-6-16)15-12-4-3-10(13)7-9(12)8-14/h3-4,7,11,15-16H,2,5-6H2,1H3
InChIKeyWUMIRSBEENJRLS-UHFFFAOYSA-N
XLogP2.27
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
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5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
CID 82015893
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
CID 97068927
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile (CID 115657750) is 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile is CCC(CCO)Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile?
The InChIKey is WUMIRSBEENJRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-2-11(5-6-16)15-12-4-3-10(13)7-9(12)8-14/h3-4,7,11,15-16H,2,5-6H2,1H3.
What are the key properties of 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile?
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile is sourced from PubChem (CID 115657750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).