2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile

C18H15BrFN3 — CID 134158784

IUPAC2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2c(Br)c(N(C)CCF)ccc2c1
InChIInChI=1S/C18H15BrFN3/c1-12(15(10-21)11-22)13-3-5-16-14(9-13)4-6-17(18(16)19)23(2)8-7-20/h3-6,9H,7-8H2,1-2H3
InChIKeyQEMOTDMAWFUPOT-UHFFFAOYSA-N
MW372.24 g/mol
LogP4.83
Rot. Bonds4

About 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile

2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile (PubChem CID 134158784) has the molecular formula C18H15BrFN3 and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
PubChem CID134158784
Molecular FormulaC18H15BrFN3
Molecular Weight372.24 g/mol
Exact Mass371.04
IUPAC Name2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2c(Br)c(N(C)CCF)ccc2c1
InChIInChI=1S/C18H15BrFN3/c1-12(15(10-21)11-22)13-3-5-16-14(9-13)4-6-17(18(16)19)23(2)8-7-20/h3-6,9H,7-8H2,1-2H3
InChIKeyQEMOTDMAWFUPOT-UHFFFAOYSA-N
XLogP4.83
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 54.83
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-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile (CID 134158784) is 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1ccc2c(Br)c(N(C)CCF)ccc2c1.
What is the InChIKey of 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
The InChIKey is QEMOTDMAWFUPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3/c1-12(15(10-21)11-22)13-3-5-16-14(9-13)4-6-17(18(16)19)23(2)8-7-20/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile?
2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile has a molecular weight of 372.24 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-bromo-6-[2-fluoroethyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 134158784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).