4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile

C18H19FN2O — CID 135144495

IUPAC4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile
SMILESCCCN(Cc1cc(F)ccc1C#N)c1ccc(OC)cc1
InChIInChI=1S/C18H19FN2O/c1-3-10-21(17-6-8-18(22-2)9-7-17)13-15-11-16(19)5-4-14(15)12-20/h4-9,11H,3,10,13H2,1-2H3
InChIKeyUQTPYUJEHOKKSP-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.12
Rot. Bonds6

About 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile

4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile (PubChem CID 135144495) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile
PubChem CID135144495
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile
SMILESCCCN(Cc1cc(F)ccc1C#N)c1ccc(OC)cc1
InChIInChI=1S/C18H19FN2O/c1-3-10-21(17-6-8-18(22-2)9-7-17)13-15-11-16(19)5-4-14(15)12-20/h4-9,11H,3,10,13H2,1-2H3
InChIKeyUQTPYUJEHOKKSP-UHFFFAOYSA-N
XLogP4.12
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile (CID 135144495) is 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile is CCCN(Cc1cc(F)ccc1C#N)c1ccc(OC)cc1.
What is the InChIKey of 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile?
The InChIKey is UQTPYUJEHOKKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-3-10-21(17-6-8-18(22-2)9-7-17)13-15-11-16(19)5-4-14(15)12-20/h4-9,11H,3,10,13H2,1-2H3.
What are the key properties of 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile?
4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile has a molecular weight of 298.36 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile is sourced from PubChem (CID 135144495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).