3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile

C16H14F2N2O — CID 107038187

IUPAC3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2c(F)cc(C#N)cc2F)cc1C
InChIInChI=1S/C16H14F2N2O/c1-10-5-12(3-4-16(10)21-2)20-9-13-14(17)6-11(8-19)7-15(13)18/h3-7,20H,9H2,1-2H3
InChIKeyUUBNPQSZTDNAIA-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.77
Rot. Bonds4

About 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile

3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile (PubChem CID 107038187) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
PubChem CID107038187
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2c(F)cc(C#N)cc2F)cc1C
InChIInChI=1S/C16H14F2N2O/c1-10-5-12(3-4-16(10)21-2)20-9-13-14(17)6-11(8-19)7-15(13)18/h3-7,20H,9H2,1-2H3
InChIKeyUUBNPQSZTDNAIA-UHFFFAOYSA-N
XLogP3.77
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.77
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

4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
CID 115967998
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile (CID 107038187) is 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile is COc1ccc(NCc2c(F)cc(C#N)cc2F)cc1C.
What is the InChIKey of 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
The InChIKey is UUBNPQSZTDNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10-5-12(3-4-16(10)21-2)20-9-13-14(17)6-11(8-19)7-15(13)18/h3-7,20H,9H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 107038187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).