1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine

C16H12ClF2N3 — CID 58368652

IUPAC1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine
SMILESCC(N)c1cc(Cl)c2ccnnc2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H12ClF2N3/c1-8(20)13-7-14(17)12-2-3-21-22-16(12)15(13)9-4-10(18)6-11(19)5-9/h2-8H,20H2,1H3
InChIKeyZBUWRTVZDYLVKU-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.25
Rot. Bonds2

About 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine

1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine (PubChem CID 58368652) has the molecular formula C16H12ClF2N3 and a molecular weight of 319.74 g/mol. Its IUPAC name is 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine
PubChem CID58368652
Molecular FormulaC16H12ClF2N3
Molecular Weight319.74 g/mol
Exact Mass319.07
IUPAC Name1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine
SMILESCC(N)c1cc(Cl)c2ccnnc2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H12ClF2N3/c1-8(20)13-7-14(17)12-2-3-21-22-16(12)15(13)9-4-10(18)6-11(19)5-9/h2-8H,20H2,1H3
InChIKeyZBUWRTVZDYLVKU-UHFFFAOYSA-N
XLogP4.25
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine?
The IUPAC name of 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine (CID 58368652) is 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine.
What is the SMILES notation for 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine?
The canonical SMILES for 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine is CC(N)c1cc(Cl)c2ccnnc2c1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine?
The InChIKey is ZBUWRTVZDYLVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3/c1-8(20)13-7-14(17)12-2-3-21-22-16(12)15(13)9-4-10(18)6-11(19)5-9/h2-8H,20H2,1H3.
What are the key properties of 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine?
1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine has a molecular weight of 319.74 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-8-(3,5-difluorophenyl)cinnolin-7-yl]ethanamine is sourced from PubChem (CID 58368652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).