2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile

C23H16FN3 — CID 122435764

IUPAC2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(F)cc(C#N)c1-c1ccc(N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H16FN3/c24-20-12-18(14-25)23(19(13-20)15-26)17-7-9-21(10-8-17)27-11-3-5-16-4-1-2-6-22(16)27/h1-2,4,6-10,12-13H,3,5,11H2
InChIKeyLONSEQDMHODYBB-UHFFFAOYSA-N
MW353.40 g/mol
LogP5.32
Rot. Bonds2

About 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile

2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile (PubChem CID 122435764) has the molecular formula C23H16FN3 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile
PubChem CID122435764
Molecular FormulaC23H16FN3
Molecular Weight353.40 g/mol
Exact Mass353.13
IUPAC Name2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(F)cc(C#N)c1-c1ccc(N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H16FN3/c24-20-12-18(14-25)23(19(13-20)15-26)17-7-9-21(10-8-17)27-11-3-5-16-4-1-2-6-22(16)27/h1-2,4,6-10,12-13H,3,5,11H2
InChIKeyLONSEQDMHODYBB-UHFFFAOYSA-N
XLogP5.32
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile (CID 122435764) is 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile is N#Cc1cc(F)cc(C#N)c1-c1ccc(N2CCCc3ccccc32)cc1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is LONSEQDMHODYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3/c24-20-12-18(14-25)23(19(13-20)15-26)17-7-9-21(10-8-17)27-11-3-5-16-4-1-2-6-22(16)27/h1-2,4,6-10,12-13H,3,5,11H2.
What are the key properties of 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile?
2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 353.40 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-5-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 122435764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).