2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile

C11H6F4N2 — CID 72722525

IUPAC2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C11H6F4N2/c12-9-3-1-7(2-4-9)10(11(13,14)15)8(5-16)6-17/h1-4,8,10H
InChIKeyXLDASCAFGMATID-UHFFFAOYSA-N
MW242.18 g/mol
LogP3.13
Rot. Bonds2

About 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile

2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile (PubChem CID 72722525) has the molecular formula C11H6F4N2 and a molecular weight of 242.18 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile
PubChem CID72722525
Molecular FormulaC11H6F4N2
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C11H6F4N2/c12-9-3-1-7(2-4-9)10(11(13,14)15)8(5-16)6-17/h1-4,8,10H
InChIKeyXLDASCAFGMATID-UHFFFAOYSA-N
XLogP3.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile (CID 72722525) is 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile is N#CC(C#N)C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile?
The InChIKey is XLDASCAFGMATID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2/c12-9-3-1-7(2-4-9)10(11(13,14)15)8(5-16)6-17/h1-4,8,10H.
What are the key properties of 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile?
2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile has a molecular weight of 242.18 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanedinitrile is sourced from PubChem (CID 72722525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).