2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile

C11H7F3N2 — CID 56649771

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-3,5,9H,4H2
InChIKeyDAJOYWKEDSBIQK-UHFFFAOYSA-N
MW224.19 g/mol
LogP2.91
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile

2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile (PubChem CID 56649771) has the molecular formula C11H7F3N2 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
PubChem CID56649771
Molecular FormulaC11H7F3N2
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-3,5,9H,4H2
InChIKeyDAJOYWKEDSBIQK-UHFFFAOYSA-N
XLogP2.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
(2S)-1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 96706913
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 23316224
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 155351066
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
(2R)-2-fluoro-3-[3-(trifluoromethyl)phenyl]propanal
CID 70677220
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 55095731

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile (CID 56649771) is 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile is N#CC(C#N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The InChIKey is DAJOYWKEDSBIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-3,5,9H,4H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile?
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile has a molecular weight of 224.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 56649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).