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

C15H13FN2 — CID 28564272

IUPAC4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
SMILESCc1cccc(NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H13FN2/c1-11-3-2-4-14(7-11)18-10-13-8-12(9-17)5-6-15(13)16/h2-8,18H,10H2,1H3
InChIKeyYJPNFHVZYNTOFF-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.62
Rot. Bonds3

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

4-fluoro-3-[(3-methylanilino)methyl]benzonitrile (PubChem CID 28564272) has the molecular formula C15H13FN2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
PubChem CID28564272
Molecular FormulaC15H13FN2
Molecular Weight240.28 g/mol
Exact Mass240.11
IUPAC Name4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
SMILESCc1cccc(NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H13FN2/c1-11-3-2-4-14(7-11)18-10-13-8-12(9-17)5-6-15(13)16/h2-8,18H,10H2,1H3
InChIKeyYJPNFHVZYNTOFF-UHFFFAOYSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
4-fluoro-3-[(naphthalen-2-ylamino)methyl]benzonitrile
CID 43420104
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
CID 28577948
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile (CID 28564272) is 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile is Cc1cccc(NCc2cc(C#N)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile?
The InChIKey is YJPNFHVZYNTOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2/c1-11-3-2-4-14(7-11)18-10-13-8-12(9-17)5-6-15(13)16/h2-8,18H,10H2,1H3.
What are the key properties of 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile?
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile has a molecular weight of 240.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 28564272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).