2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile

C13H13FN2S — CID 106426448

IUPAC2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
SMILESC#CCSCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN2S/c1-2-6-17-7-5-16-10-11-3-4-13(14)12(8-11)9-15/h1,3-4,8,16H,5-7,10H2
InChIKeyNIYDRHAGKBDAHS-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.15
Rot. Bonds6

About 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile

2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile (PubChem CID 106426448) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
PubChem CID106426448
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
SMILESC#CCSCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN2S/c1-2-6-17-7-5-16-10-11-3-4-13(14)12(8-11)9-15/h1,3-4,8,16H,5-7,10H2
InChIKeyNIYDRHAGKBDAHS-UHFFFAOYSA-N
XLogP2.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile (CID 106426448) is 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile is C#CCSCCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile?
The InChIKey is NIYDRHAGKBDAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-2-6-17-7-5-16-10-11-3-4-13(14)12(8-11)9-15/h1,3-4,8,16H,5-7,10H2.
What are the key properties of 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile?
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile is sourced from PubChem (CID 106426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).