4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C16H18FN3O — CID 115587245

IUPAC4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCOc1ccc(NCc2cc(C#N)n(C)c2C)cc1F
InChIInChI=1S/C16H18FN3O/c1-4-21-16-6-5-13(8-15(16)17)19-10-12-7-14(9-18)20(3)11(12)2/h5-8,19H,4,10H2,1-3H3
InChIKeyRJRFDFMEYGQZJK-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.36
Rot. Bonds5

About 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115587245) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115587245
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCOc1ccc(NCc2cc(C#N)n(C)c2C)cc1F
InChIInChI=1S/C16H18FN3O/c1-4-21-16-6-5-13(8-15(16)17)19-10-12-7-14(9-18)20(3)11(12)2/h5-8,19H,4,10H2,1-3H3
InChIKeyRJRFDFMEYGQZJK-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

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115777074
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 115743252
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115587245) is 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCOc1ccc(NCc2cc(C#N)n(C)c2C)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is RJRFDFMEYGQZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-4-21-16-6-5-13(8-15(16)17)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-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(4-ethoxy-3-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-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115587245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).