2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile

C10H4F12N2 — CID 58879034

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile
SMILESN#CC(C#N)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H4F12N2/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)1-4(2-23)3-24/h4-5H,1H2
InChIKeyQOZDWKOQENVOEJ-UHFFFAOYSA-N
MW380.13 g/mol
LogP4.48
Rot. Bonds7

About 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile (PubChem CID 58879034) has the molecular formula C10H4F12N2 and a molecular weight of 380.13 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile
PubChem CID58879034
Molecular FormulaC10H4F12N2
Molecular Weight380.13 g/mol
Exact Mass380.02
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile
SMILESN#CC(C#N)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H4F12N2/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)1-4(2-23)3-24/h4-5H,1H2
InChIKeyQOZDWKOQENVOEJ-UHFFFAOYSA-N
XLogP4.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.13
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile (CID 58879034) is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile is N#CC(C#N)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile?
The InChIKey is QOZDWKOQENVOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F12N2/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)1-4(2-23)3-24/h4-5H,1H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile?
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile has a molecular weight of 380.13 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)propanedinitrile is sourced from PubChem (CID 58879034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).