2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile

C16H3F6N3 — CID 122595035

IUPAC2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile
SMILESC/C(C#N)=c1\c(F)c(F)c2c(F)c(=C(C#N)C#N)c(F)c(F)c2c1F
InChIInChI=1S/C16H3F6N3/c1-5(2-23)7-11(17)9-10(15(21)13(7)19)12(18)8(6(3-24)4-25)14(20)16(9)22/h1H3/b7-5+
InChIKeyKFYRXHHRHAEGRH-FNORWQNLSA-N
MW351.21 g/mol
LogP2.57
Rot. Bonds

About 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile

2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile (PubChem CID 122595035) has the molecular formula C16H3F6N3 and a molecular weight of 351.21 g/mol. Its IUPAC name is 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile
PubChem CID122595035
Molecular FormulaC16H3F6N3
Molecular Weight351.21 g/mol
Exact Mass351.02
IUPAC Name2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile
SMILESC/C(C#N)=c1\c(F)c(F)c2c(F)c(=C(C#N)C#N)c(F)c(F)c2c1F
InChIInChI=1S/C16H3F6N3/c1-5(2-23)7-11(17)9-10(15(21)13(7)19)12(18)8(6(3-24)4-25)14(20)16(9)22/h1H3/b7-5+
InChIKeyKFYRXHHRHAEGRH-FNORWQNLSA-N
XLogP2.57
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile (CID 122595035) is 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile is C/C(C#N)=c1\c(F)c(F)c2c(F)c(=C(C#N)C#N)c(F)c(F)c2c1F.
What is the InChIKey of 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile?
The InChIKey is KFYRXHHRHAEGRH-FNORWQNLSA-N. The full InChI is InChI=1S/C16H3F6N3/c1-5(2-23)7-11(17)9-10(15(21)13(7)19)12(18)8(6(3-24)4-25)14(20)16(9)22/h1H3/b7-5+.
What are the key properties of 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile?
2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile has a molecular weight of 351.21 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-6-(1-cyanoethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 122595035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).