2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile

C13H17FN2S — CID 114012155

IUPAC2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
SMILESCSCCCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2S/c1-17-7-3-2-6-16-10-11-4-5-13(14)12(8-11)9-15/h4-5,8,16H,2-3,6-7,10H2,1H3
InChIKeyNGXQHFYFMWLUPR-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.93
Rot. Bonds7

About 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile

2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile (PubChem CID 114012155) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
PubChem CID114012155
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
SMILESCSCCCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2S/c1-17-7-3-2-6-16-10-11-4-5-13(14)12(8-11)9-15/h4-5,8,16H,2-3,6-7,10H2,1H3
InChIKeyNGXQHFYFMWLUPR-UHFFFAOYSA-N
XLogP2.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.93
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-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile (CID 114012155) is 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile is CSCCCCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
The InChIKey is NGXQHFYFMWLUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-17-7-3-2-6-16-10-11-4-5-13(14)12(8-11)9-15/h4-5,8,16H,2-3,6-7,10H2,1H3.
What are the key properties of 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile has a molecular weight of 252.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 114012155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).