3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile

C16H15FN2O — CID 43730072

IUPAC3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile
SMILESCCOc1cc(F)ccc1NCc1cccc(C#N)c1
InChIInChI=1S/C16H15FN2O/c1-2-20-16-9-14(17)6-7-15(16)19-11-13-5-3-4-12(8-13)10-18/h3-9,19H,2,11H2,1H3
InChIKeyAAYYWORLTHACLT-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.71
Rot. Bonds5

About 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile

3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile (PubChem CID 43730072) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile
PubChem CID43730072
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile
SMILESCCOc1cc(F)ccc1NCc1cccc(C#N)c1
InChIInChI=1S/C16H15FN2O/c1-2-20-16-9-14(17)6-7-15(16)19-11-13-5-3-4-12(8-13)10-18/h3-9,19H,2,11H2,1H3
InChIKeyAAYYWORLTHACLT-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
N-[(2,6-difluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730035
2-bromo-4-[(2-ethoxy-4-fluoroanilino)methyl]phenol
CID 63047094
4-[(2-ethoxy-4-fluoroanilino)methyl]-2-methoxyphenol
CID 43730019
2-ethoxy-4-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132406
4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115777074
2-ethoxy-4-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 43730030
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
N-[(2-aminophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 66418425
2-ethoxy-4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936544
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile?
The IUPAC name of 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile (CID 43730072) is 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile is CCOc1cc(F)ccc1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile?
The InChIKey is AAYYWORLTHACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-2-20-16-9-14(17)6-7-15(16)19-11-13-5-3-4-12(8-13)10-18/h3-9,19H,2,11H2,1H3.
What are the key properties of 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile?
3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 43730072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).