2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile

C19H18FN3 — CID 89174747

IUPAC2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2cc(N(C)CCCF)ccc2c1
InChIInChI=1S/C19H18FN3/c1-14(18(12-21)13-22)15-4-5-17-11-19(7-6-16(17)10-15)23(2)9-3-8-20/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyCHBFBSVIFAPHEH-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.46
Rot. Bonds5

About 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile

2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile (PubChem CID 89174747) has the molecular formula C19H18FN3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
PubChem CID89174747
Molecular FormulaC19H18FN3
Molecular Weight307.37 g/mol
Exact Mass307.15
IUPAC Name2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2cc(N(C)CCCF)ccc2c1
InChIInChI=1S/C19H18FN3/c1-14(18(12-21)13-22)15-4-5-17-11-19(7-6-16(17)10-15)23(2)9-3-8-20/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyCHBFBSVIFAPHEH-UHFFFAOYSA-N
XLogP4.46
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.46
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-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile (CID 89174747) is 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1ccc2cc(N(C)CCCF)ccc2c1.
What is the InChIKey of 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The InChIKey is CHBFBSVIFAPHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3/c1-14(18(12-21)13-22)15-4-5-17-11-19(7-6-16(17)10-15)23(2)9-3-8-20/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile has a molecular weight of 307.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 89174747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).