2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile

C13H17FN2S — CID 115744749

IUPAC2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
SMILESCCSCCC(C)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H17FN2S/c1-3-17-7-6-10(2)16-13-5-4-12(14)8-11(13)9-15/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyCCPIELJHRUGATJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile

2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile (PubChem CID 115744749) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
PubChem CID115744749
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
SMILESCCSCCC(C)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H17FN2S/c1-3-17-7-6-10(2)16-13-5-4-12(14)8-11(13)9-15/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyCCPIELJHRUGATJ-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
CID 115744740
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
CID 82015893
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
CID 97068927
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile (CID 115744749) is 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile is CCSCCC(C)Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile?
The InChIKey is CCPIELJHRUGATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-3-17-7-6-10(2)16-13-5-4-12(14)8-11(13)9-15/h4-5,8,10,16H,3,6-7H2,1-2H3.
What are the key properties of 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile?
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile has a molecular weight of 252.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile is sourced from PubChem (CID 115744749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).