3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile

C15H13FN2S — CID 107119986

IUPAC3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2ccc(CN)cc2)c1F
InChIInChI=1S/C15H13FN2S/c16-15-12(9-18)2-1-3-13(15)10-19-14-6-4-11(8-17)5-7-14/h1-7H,8,10,17H2
InChIKeyQTLYQSIYDTZCFJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.45
Rot. Bonds4

About 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile

3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107119986) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107119986
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2ccc(CN)cc2)c1F
InChIInChI=1S/C15H13FN2S/c16-15-12(9-18)2-1-3-13(15)10-19-14-6-4-11(8-17)5-7-14/h1-7H,8,10,17H2
InChIKeyQTLYQSIYDTZCFJ-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-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 107114002
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287
[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118860
3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118270
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107887946

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile (CID 107119986) is 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1cccc(CSc2ccc(CN)cc2)c1F.
What is the InChIKey of 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is QTLYQSIYDTZCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c16-15-12(9-18)2-1-3-13(15)10-19-14-6-4-11(8-17)5-7-14/h1-7H,8,10,17H2.
What are the key properties of 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile?
3-[[4-(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 3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).