4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile

C13H7BrClF2N3 — CID 107143611

IUPAC4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2cnc(Cl)c(Br)c2)c(F)c1
InChIInChI=1S/C13H7BrClF2N3/c14-10-3-8(5-20-13(10)15)19-6-9-11(16)1-7(4-18)2-12(9)17/h1-3,5,19H,6H2
InChIKeyDLSUQQCLBJREAZ-UHFFFAOYSA-N
MW358.57 g/mol
LogP4.26
Rot. Bonds3

About 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile

4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107143611) has the molecular formula C13H7BrClF2N3 and a molecular weight of 358.57 g/mol. Its IUPAC name is 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
PubChem CID107143611
Molecular FormulaC13H7BrClF2N3
Molecular Weight358.57 g/mol
Exact Mass356.95
IUPAC Name4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2cnc(Cl)c(Br)c2)c(F)c1
InChIInChI=1S/C13H7BrClF2N3/c14-10-3-8(5-20-13(10)15)19-6-9-11(16)1-7(4-18)2-12(9)17/h1-3,5,19H,6H2
InChIKeyDLSUQQCLBJREAZ-UHFFFAOYSA-N
XLogP4.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile 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-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107679307
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 107038344
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol
CID 114050301
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile (CID 107143611) is 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNc2cnc(Cl)c(Br)c2)c(F)c1.
What is the InChIKey of 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is DLSUQQCLBJREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF2N3/c14-10-3-8(5-20-13(10)15)19-6-9-11(16)1-7(4-18)2-12(9)17/h1-3,5,19H,6H2.
What are the key properties of 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile?
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 358.57 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107143611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).