2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile

C11H13FN2O — CID 78997304

IUPAC2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(CCO)Nc1cccc(F)c1C#N
InChIInChI=1S/C11H13FN2O/c1-8(5-6-15)14-11-4-2-3-10(12)9(11)7-13/h2-4,8,14-15H,5-6H2,1H3
InChIKeyZVZWOBXNAOFKII-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.88
Rot. Bonds4

About 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile

2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile (PubChem CID 78997304) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
PubChem CID78997304
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(CCO)Nc1cccc(F)c1C#N
InChIInChI=1S/C11H13FN2O/c1-8(5-6-15)14-11-4-2-3-10(12)9(11)7-13/h2-4,8,14-15H,5-6H2,1H3
InChIKeyZVZWOBXNAOFKII-UHFFFAOYSA-N
XLogP1.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile (CID 78997304) is 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile is CC(CCO)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile?
The InChIKey is ZVZWOBXNAOFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-8(5-6-15)14-11-4-2-3-10(12)9(11)7-13/h2-4,8,14-15H,5-6H2,1H3.
What are the key properties of 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile?
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile has a molecular weight of 208.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile is sourced from PubChem (CID 78997304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).