2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile

C11H7F3N2S — CID 22234991

IUPAC2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2S/c12-11(13,14)17-10-3-1-8(2-4-10)5-9(6-15)7-16/h1-4,9H,5H2
InChIKeyDVEBNMQXAHOZDV-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.50
Rot. Bonds3

About 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile

2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile (PubChem CID 22234991) has the molecular formula C11H7F3N2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
PubChem CID22234991
Molecular FormulaC11H7F3N2S
Molecular Weight256.25 g/mol
Exact Mass256.03
IUPAC Name2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2S/c12-11(13,14)17-10-3-1-8(2-4-10)5-9(6-15)7-16/h1-4,9H,5H2
InChIKeyDVEBNMQXAHOZDV-UHFFFAOYSA-N
XLogP3.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 170892191
(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine
CID 162376716
1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
CID 67794201
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
CID 22235053
[4-(trifluoromethylsulfanyl)phenyl] cyanate
CID 176737925
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
CID 54887323
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile (CID 22234991) is 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile is N#CC(C#N)Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
The InChIKey is DVEBNMQXAHOZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2S/c12-11(13,14)17-10-3-1-8(2-4-10)5-9(6-15)7-16/h1-4,9H,5H2.
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile has a molecular weight of 256.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 22234991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).