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

C16H14F2N2O — CID 107037464

IUPAC4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
SMILESCCOc1ccc(NCc2c(F)cc(C#N)cc2F)cc1
InChIInChI=1S/C16H14F2N2O/c1-2-21-13-5-3-12(4-6-13)20-10-14-15(17)7-11(9-19)8-16(14)18/h3-8,20H,2,10H2,1H3
InChIKeyZDLLKVYBGACSBL-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.85
Rot. Bonds5

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

4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037464) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037464
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
SMILESCCOc1ccc(NCc2c(F)cc(C#N)cc2F)cc1
InChIInChI=1S/C16H14F2N2O/c1-2-21-13-5-3-12(4-6-13)20-10-14-15(17)7-11(9-19)8-16(14)18/h3-8,20H,2,10H2,1H3
InChIKeyZDLLKVYBGACSBL-UHFFFAOYSA-N
XLogP3.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 107038187
4-[(4-cyano-2,6-difluorophenyl)methylamino]benzamide
CID 107037509
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
CID 103913700
3,5-difluoro-4-[[(1-methyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 107038073
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
4-(4-ethoxyanilino)butanenitrile
CID 28569601

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile (CID 107037464) is 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile is CCOc1ccc(NCc2c(F)cc(C#N)cc2F)cc1.
What is the InChIKey of 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is ZDLLKVYBGACSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-2-21-13-5-3-12(4-6-13)20-10-14-15(17)7-11(9-19)8-16(14)18/h3-8,20H,2,10H2,1H3.
What are the key properties of 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile?
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).