3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile

C16H15FN2 — CID 43728296

IUPAC3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
SMILESCc1cccc(CNc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C16H15FN2/c1-11-4-3-5-13(6-11)10-19-16-8-14(9-18)7-15(17)12(16)2/h3-8,19H,10H2,1-2H3
InChIKeyMKNJRRDTLGZFCW-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.93
Rot. Bonds3

About 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile

3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile (PubChem CID 43728296) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
PubChem CID43728296
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
SMILESCc1cccc(CNc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C16H15FN2/c1-11-4-3-5-13(6-11)10-19-16-8-14(9-18)7-15(17)12(16)2/h3-8,19H,10H2,1-2H3
InChIKeyMKNJRRDTLGZFCW-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

3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile
CID 80648861
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66413313
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile (CID 43728296) is 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile is Cc1cccc(CNc2cc(C#N)cc(F)c2C)c1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile?
The InChIKey is MKNJRRDTLGZFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-11-4-3-5-13(6-11)10-19-16-8-14(9-18)7-15(17)12(16)2/h3-8,19H,10H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile?
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile 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-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43728296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).