2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile

C13H17FN2 — CID 43778303

IUPAC2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
SMILESCCC(Nc1cccc(F)c1C#N)C(C)C
InChIInChI=1S/C13H17FN2/c1-4-12(9(2)3)16-13-7-5-6-11(14)10(13)8-15/h5-7,9,12,16H,4H2,1-3H3
InChIKeyJJCKPHFJPUYICD-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.54
Rot. Bonds4

About 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile

2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile (PubChem CID 43778303) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
PubChem CID43778303
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
SMILESCCC(Nc1cccc(F)c1C#N)C(C)C
InChIInChI=1S/C13H17FN2/c1-4-12(9(2)3)16-13-7-5-6-11(14)10(13)8-15/h5-7,9,12,16H,4H2,1-3H3
InChIKeyJJCKPHFJPUYICD-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-N-[(3R)-2-methylpentan-3-yl]aniline
CID 93283017
2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
CID 43580259
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine
CID 61469418
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
CID 43778312
2-fluoro-6-[1-(2-hydroxyphenyl)ethylamino]benzonitrile
CID 43580283

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile (CID 43778303) is 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile is CCC(Nc1cccc(F)c1C#N)C(C)C.
What is the InChIKey of 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile?
The InChIKey is JJCKPHFJPUYICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-4-12(9(2)3)16-13-7-5-6-11(14)10(13)8-15/h5-7,9,12,16H,4H2,1-3H3.
What are the key properties of 2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile?
2-fluoro-6-(2-methylpentan-3-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-(2-methylpentan-3-ylamino)benzonitrile is sourced from PubChem (CID 43778303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).