5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile

C15H13FN2S — CID 107887946

IUPAC5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CSc2cccc(CN)c2)ccc1F
InChIInChI=1S/C15H13FN2S/c16-15-5-4-12(6-13(15)9-18)10-19-14-3-1-2-11(7-14)8-17/h1-7H,8,10,17H2
InChIKeyCTZLXVXCYAXDRI-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.45
Rot. Bonds4

About 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile

5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107887946) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107887946
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CSc2cccc(CN)c2)ccc1F
InChIInChI=1S/C15H13FN2S/c16-15-5-4-12(6-13(15)9-18)10-19-14-3-1-2-11(7-14)8-17/h1-7H,8,10,17H2
InChIKeyCTZLXVXCYAXDRI-UHFFFAOYSA-N
XLogP3.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887986
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114934314
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66353892
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887977
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881810
2-fluoro-5-(thiophen-2-ylsulfanylmethyl)benzonitrile
CID 103758883
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66354106
[4-fluoro-3-[(3-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 61242880

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile (CID 107887946) is 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1cc(CSc2cccc(CN)c2)ccc1F.
What is the InChIKey of 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is CTZLXVXCYAXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c16-15-5-4-12(6-13(15)9-18)10-19-14-3-1-2-11(7-14)8-17/h1-7H,8,10,17H2.
What are the key properties of 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107887946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).