3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile

C16H15FN2 — CID 62331907

IUPAC3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1cccc(C)c1NCc1cc(C#N)ccc1F
InChIInChI=1S/C16H15FN2/c1-11-4-3-5-12(2)16(11)19-10-14-8-13(9-18)6-7-15(14)17/h3-8,19H,10H2,1-2H3
InChIKeyMIOCXJZWJCLVBT-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.93
Rot. Bonds3

About 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile

3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 62331907) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
PubChem CID62331907
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1cccc(C)c1NCc1cc(C#N)ccc1F
InChIInChI=1S/C16H15FN2/c1-11-4-3-5-12(2)16(11)19-10-14-8-13(9-18)6-7-15(14)17/h3-8,19H,10H2,1-2H3
InChIKeyMIOCXJZWJCLVBT-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-[(naphthalen-2-ylamino)methyl]benzonitrile
CID 43420104
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile (CID 62331907) is 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile is Cc1cccc(C)c1NCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is MIOCXJZWJCLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-11-4-3-5-12(2)16(11)19-10-14-8-13(9-18)6-7-15(14)17/h3-8,19H,10H2,1-2H3.
What are the key properties of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile?
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 62331907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).