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

C13H17FN2 — CID 43580259

IUPAC2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
SMILESCC(C)CC(C)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H17FN2/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10,16H,7H2,1-3H3
InChIKeyIUTAUOVYUUBXNA-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.54
Rot. Bonds4

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

2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile (PubChem CID 43580259) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
PubChem CID43580259
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
SMILESCC(C)CC(C)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H17FN2/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10,16H,7H2,1-3H3
InChIKeyIUTAUOVYUUBXNA-UHFFFAOYSA-N
XLogP3.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
CID 114880605
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
CID 43580760
2-fluoro-6-[1-(2-hydroxyphenyl)ethylamino]benzonitrile
CID 43580283
2-fluoro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 43399529
2-fluoro-6-[methyl(4-methylpentan-2-yl)amino]benzonitrile
CID 78958831
2-(2-cyano-3-fluoroanilino)-N,N-dimethylpropanamide
CID 43580682
2-[1-(2-chlorophenyl)ethylamino]-6-fluorobenzonitrile
CID 43399542

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile (CID 43580259) is 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile is CC(C)CC(C)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile?
The InChIKey is IUTAUOVYUUBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10,16H,7H2,1-3H3.
What are the key properties of 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile?
2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile is sourced from PubChem (CID 43580259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).