4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile

C18H13F2N3 — CID 133368259

IUPAC4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
SMILESCc1cc(NCc2cc(C#N)ccc2F)c2cc(F)ccc2n1
InChIInChI=1S/C18H13F2N3/c1-11-6-18(15-8-14(19)3-5-17(15)23-11)22-10-13-7-12(9-21)2-4-16(13)20/h2-8H,10H2,1H3,(H,22,23)
InChIKeyULMAKLFUGJKQOA-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.31
Rot. Bonds3

About 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile

4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile (PubChem CID 133368259) has the molecular formula C18H13F2N3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
PubChem CID133368259
Molecular FormulaC18H13F2N3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
SMILESCc1cc(NCc2cc(C#N)ccc2F)c2cc(F)ccc2n1
InChIInChI=1S/C18H13F2N3/c1-11-6-18(15-8-14(19)3-5-17(15)23-11)22-10-13-7-12(9-21)2-4-16(13)20/h2-8H,10H2,1H3,(H,22,23)
InChIKeyULMAKLFUGJKQOA-UHFFFAOYSA-N
XLogP4.31
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
6-fluoro-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]quinolin-4-amine
CID 133368696
4-amino-3-[(2,5-difluorophenyl)methylamino]benzonitrile
CID 104711979
N-(2,2-difluoroethyl)-6-fluoro-2-methylquinolin-4-amine
CID 133368446
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile
CID 121320303
6-[(6-fluoro-2-methylquinolin-4-yl)amino]hexan-1-ol
CID 133434438
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile (CID 133368259) is 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile is Cc1cc(NCc2cc(C#N)ccc2F)c2cc(F)ccc2n1.
What is the InChIKey of 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile?
The InChIKey is ULMAKLFUGJKQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3/c1-11-6-18(15-8-14(19)3-5-17(15)23-11)22-10-13-7-12(9-21)2-4-16(13)20/h2-8H,10H2,1H3,(H,22,23).
What are the key properties of 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile has a molecular weight of 309.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 133368259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).