2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile

C12H15FN2S — CID 107880243

IUPAC2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
SMILESCSCCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2S/c1-16-6-2-5-15-9-10-3-4-12(13)11(7-10)8-14/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeyPYQHZURVQWJJDH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.54
Rot. Bonds6

About 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile

2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile (PubChem CID 107880243) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
PubChem CID107880243
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
SMILESCSCCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2S/c1-16-6-2-5-15-9-10-3-4-12(13)11(7-10)8-14/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeyPYQHZURVQWJJDH-UHFFFAOYSA-N
XLogP2.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.54
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-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile (CID 107880243) is 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile is CSCCCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The InChIKey is PYQHZURVQWJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-16-6-2-5-15-9-10-3-4-12(13)11(7-10)8-14/h3-4,7,15H,2,5-6,9H2,1H3.
What are the key properties of 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile has a molecular weight of 238.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 107880243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).