2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile

C16H11FN4 — CID 43580481

IUPAC2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1ccc2cc(N)ccc2n1
InChIInChI=1S/C16H11FN4/c17-13-2-1-3-15(12(13)9-18)21-16-7-4-10-8-11(19)5-6-14(10)20-16/h1-8H,19H2,(H,20,21)
InChIKeyPPQOKTCAVZRYBT-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.57
Rot. Bonds2

About 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile

2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile (PubChem CID 43580481) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile
PubChem CID43580481
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1ccc2cc(N)ccc2n1
InChIInChI=1S/C16H11FN4/c17-13-2-1-3-15(12(13)9-18)21-16-7-4-10-8-11(19)5-6-14(10)20-16/h1-8H,19H2,(H,20,21)
InChIKeyPPQOKTCAVZRYBT-UHFFFAOYSA-N
XLogP3.57
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile (CID 43580481) is 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Nc1ccc2cc(N)ccc2n1.
What is the InChIKey of 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile?
The InChIKey is PPQOKTCAVZRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-13-2-1-3-15(12(13)9-18)21-16-7-4-10-8-11(19)5-6-14(10)20-16/h1-8H,19H2,(H,20,21).
What are the key properties of 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile?
2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 43580481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).