4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C16H18FN3O — CID 115777074

IUPAC4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCOc1cc(F)ccc1NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C16H18FN3O/c1-4-21-16-8-13(17)5-6-15(16)19-10-12-7-14(9-18)20(3)11(12)2/h5-8,19H,4,10H2,1-3H3
InChIKeyVMGXGBOGGJCBKK-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.36
Rot. Bonds5

About 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115777074) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115777074
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCOc1cc(F)ccc1NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C16H18FN3O/c1-4-21-16-8-13(17)5-6-15(16)19-10-12-7-14(9-18)20(3)11(12)2/h5-8,19H,4,10H2,1-3H3
InChIKeyVMGXGBOGGJCBKK-UHFFFAOYSA-N
XLogP3.36
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
2-ethoxy-4-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 43730030
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile
CID 43730072
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
N-[(2-aminophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 66418425
N-[(4-bromo-2-fluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730106
2-ethoxy-4-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132406
4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 114051573
2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62356406
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115777074) is 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCOc1cc(F)ccc1NCc1cc(C#N)n(C)c1C.
What is the InChIKey of 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is VMGXGBOGGJCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-4-21-16-8-13(17)5-6-15(16)19-10-12-7-14(9-18)20(3)11(12)2/h5-8,19H,4,10H2,1-3H3.
What are the key properties of 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115777074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).