2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile

C18H16FN3 — CID 24858429

IUPAC2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
InChIInChI=1S/C18H16FN3/c1-13(17(11-20)12-21)14-3-4-16-10-18(22(2)8-7-19)6-5-15(16)9-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIAVCEBMLYVGBLA-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.07
Rot. Bonds4

About 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile

2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile (PubChem CID 24858429) has the molecular formula C18H16FN3 and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
PubChem CID24858429
Molecular FormulaC18H16FN3
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
InChIInChI=1S/C18H16FN3/c1-13(17(11-20)12-21)14-3-4-16-10-18(22(2)8-7-19)6-5-15(16)9-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIAVCEBMLYVGBLA-UHFFFAOYSA-N
XLogP4.07
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile (CID 24858429) is 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1.
What is the InChIKey of 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The InChIKey is IAVCEBMLYVGBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3/c1-13(17(11-20)12-21)14-3-4-16-10-18(22(2)8-7-19)6-5-15(16)9-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile has a molecular weight of 293.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 24858429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).