4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile

C16H10F2N2 — CID 107037418

IUPAC4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
SMILESC#Cc1cccc(NCc2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C16H10F2N2/c1-2-11-4-3-5-13(6-11)20-10-14-15(17)7-12(9-19)8-16(14)18/h1,3-8,20H,10H2
InChIKeyUFGWIJVBHJSSQW-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.43
Rot. Bonds3

About 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile

4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037418) has the molecular formula C16H10F2N2 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037418
Molecular FormulaC16H10F2N2
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
SMILESC#Cc1cccc(NCc2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C16H10F2N2/c1-2-11-4-3-5-13(6-11)20-10-14-15(17)7-12(9-19)8-16(14)18/h1,3-8,20H,10H2
InChIKeyUFGWIJVBHJSSQW-UHFFFAOYSA-N
XLogP3.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3-ethynylanilino)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-difluoro-4-[(3-nitroanilino)methyl]benzonitrile
CID 107037928
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
CID 79887180
4-[(4-cyano-2,6-difluorophenyl)methylamino]benzamide
CID 107037509
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 107038187
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107679307

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile (CID 107037418) is 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile is C#Cc1cccc(NCc2c(F)cc(C#N)cc2F)c1.
What is the InChIKey of 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is UFGWIJVBHJSSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2/c1-2-11-4-3-5-13(6-11)20-10-14-15(17)7-12(9-19)8-16(14)18/h1,3-8,20H,10H2.
What are the key properties of 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile?
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).