5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile

C14H17FN2S — CID 103703350

IUPAC5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
SMILESCSC1CCCCC1Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H17FN2S/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(15)8-10(12)9-16/h6-8,13-14,17H,2-5H2,1H3
InChIKeyWHFFZGQIOWPOBQ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.78
Rot. Bonds3

About 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile

5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile (PubChem CID 103703350) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
PubChem CID103703350
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
SMILESCSC1CCCCC1Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H17FN2S/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(15)8-10(12)9-16/h6-8,13-14,17H,2-5H2,1H3
InChIKeyWHFFZGQIOWPOBQ-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 82015367
5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
CID 82717620
2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
CID 63996705
2-[(2-ethylsulfanylcyclopentyl)amino]-5-methylbenzonitrile
CID 114121561
5-fluoro-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 126791638
5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
CID 82015465
2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
CID 142534987
2-methyl-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carbonitrile
CID 114123234
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
2-[(2,6-dimethylpiperidin-1-yl)amino]-5-fluorobenzonitrile
CID 83016022
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile (CID 103703350) is 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile is CSC1CCCCC1Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile?
The InChIKey is WHFFZGQIOWPOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(15)8-10(12)9-16/h6-8,13-14,17H,2-5H2,1H3.
What are the key properties of 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile?
5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 103703350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).