2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile

C10H11FN2S — CID 78911018

IUPAC2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
SMILESCSCCNc1cccc(F)c1C#N
InChIInChI=1S/C10H11FN2S/c1-14-6-5-13-10-4-2-3-9(11)8(10)7-12/h2-4,13H,5-6H2,1H3
InChIKeyUUUFJHHDNWQAKV-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.47
Rot. Bonds4

About 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile

2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile (PubChem CID 78911018) has the molecular formula C10H11FN2S and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
PubChem CID78911018
Molecular FormulaC10H11FN2S
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
SMILESCSCCNc1cccc(F)c1C#N
InChIInChI=1S/C10H11FN2S/c1-14-6-5-13-10-4-2-3-9(11)8(10)7-12/h2-4,13H,5-6H2,1H3
InChIKeyUUUFJHHDNWQAKV-UHFFFAOYSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.47
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-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107269115
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile
CID 15005007
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
CID 133495669
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
CID 61154404
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 104626482
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile (CID 78911018) is 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile is CSCCNc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile?
The InChIKey is UUUFJHHDNWQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2S/c1-14-6-5-13-10-4-2-3-9(11)8(10)7-12/h2-4,13H,5-6H2,1H3.
What are the key properties of 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile?
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile has a molecular weight of 210.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile is sourced from PubChem (CID 78911018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).