3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile

C15H13FN2O — CID 43380602

IUPAC3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2cccc(C#N)c2)cc1F
InChIInChI=1S/C15H13FN2O/c1-19-15-6-5-13(8-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3
InChIKeyKMXMBDAQDYPKCZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.32
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile

3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile (PubChem CID 43380602) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
PubChem CID43380602
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2cccc(C#N)c2)cc1F
InChIInChI=1S/C15H13FN2O/c1-19-15-6-5-13(8-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3
InChIKeyKMXMBDAQDYPKCZ-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.32
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

3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
3-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 43380515
N-[(3-cyanophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86926437
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 115367213
3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile
CID 167821304
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile (CID 43380602) is 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile is COc1ccc(NCc2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
The InChIKey is KMXMBDAQDYPKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-19-15-6-5-13(8-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile?
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 43380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).