3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile

C18H19FN2 — CID 43728298

IUPAC3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2cc(C#N)cc(F)c2C)c(C)c1
InChIInChI=1S/C18H19FN2/c1-11-5-12(2)16(13(3)6-11)10-21-18-8-15(9-20)7-17(19)14(18)4/h5-8,21H,10H2,1-4H3
InChIKeyKPXVFYKRRZVSFJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.54
Rot. Bonds3

About 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile

3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile (PubChem CID 43728298) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
PubChem CID43728298
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2cc(C#N)cc(F)c2C)c(C)c1
InChIInChI=1S/C18H19FN2/c1-11-5-12(2)16(13(3)6-11)10-21-18-8-15(9-20)7-17(19)14(18)4/h5-8,21H,10H2,1-4H3
InChIKeyKPXVFYKRRZVSFJ-UHFFFAOYSA-N
XLogP4.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-fluoro-2-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 63453660
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
CID 43728330
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728416

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile (CID 43728298) is 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile is Cc1cc(C)c(CNc2cc(C#N)cc(F)c2C)c(C)c1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
The InChIKey is KPXVFYKRRZVSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-11-5-12(2)16(13(3)6-11)10-21-18-8-15(9-20)7-17(19)14(18)4/h5-8,21H,10H2,1-4H3.
What are the key properties of 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43728298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).