2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile

C14H19FN2S — CID 114014471

IUPAC2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
SMILESCCSCCC(C)NCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2S/c1-3-18-7-6-11(2)17-10-13-8-14(15)5-4-12(13)9-16/h4-5,8,11,17H,3,6-7,10H2,1-2H3
InChIKeyFUBLMMLPFMEDIO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.32
Rot. Bonds7

About 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile

2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile (PubChem CID 114014471) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
PubChem CID114014471
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
SMILESCCSCCC(C)NCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2S/c1-3-18-7-6-11(2)17-10-13-8-14(15)5-4-12(13)9-16/h4-5,8,11,17H,3,6-7,10H2,1-2H3
InChIKeyFUBLMMLPFMEDIO-UHFFFAOYSA-N
XLogP3.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.32
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

4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
CID 107904110
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile (CID 114014471) is 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile is CCSCCC(C)NCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is FUBLMMLPFMEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-3-18-7-6-11(2)17-10-13-8-14(15)5-4-12(13)9-16/h4-5,8,11,17H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 266.38 g/mol, XLogP of 3.32, 7 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)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).