5-fluoro-2-(2-methylpentylamino)benzonitrile

C13H17FN2 — CID 82014031

IUPAC5-fluoro-2-(2-methylpentylamino)benzonitrile
SMILESCCCC(C)CNc1ccc(F)cc1C#N
InChIInChI=1S/C13H17FN2/c1-3-4-10(2)9-16-13-6-5-12(14)7-11(13)8-15/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeyKUQKLYLNCAONIN-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.55
Rot. Bonds5

About 5-fluoro-2-(2-methylpentylamino)benzonitrile

5-fluoro-2-(2-methylpentylamino)benzonitrile (PubChem CID 82014031) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylpentylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2-methylpentylamino)benzonitrile
PubChem CID82014031
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name5-fluoro-2-(2-methylpentylamino)benzonitrile
SMILESCCCC(C)CNc1ccc(F)cc1C#N
InChIInChI=1S/C13H17FN2/c1-3-4-10(2)9-16-13-6-5-12(14)7-11(13)8-15/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeyKUQKLYLNCAONIN-UHFFFAOYSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
CID 113243820
5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile
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2-ethoxy-4-fluoro-N-(2-methylpentyl)aniline
CID 43729973
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
CID 97120520
4-bromo-2-fluoro-N-(2-methylpentyl)aniline
CID 43102033
5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
CID 97068927
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
5-chloro-2-fluoro-N-(2-methylpentyl)aniline
CID 43438253

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylpentylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(2-methylpentylamino)benzonitrile (CID 82014031) is 5-fluoro-2-(2-methylpentylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2-methylpentylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2-methylpentylamino)benzonitrile is CCCC(C)CNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(2-methylpentylamino)benzonitrile?
The InChIKey is KUQKLYLNCAONIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-4-10(2)9-16-13-6-5-12(14)7-11(13)8-15/h5-7,10,16H,3-4,9H2,1-2H3.
What are the key properties of 5-fluoro-2-(2-methylpentylamino)benzonitrile?
5-fluoro-2-(2-methylpentylamino)benzonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylpentylamino)benzonitrile is sourced from PubChem (CID 82014031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).