4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile

C16H15FN2 — CID 114480505

IUPAC4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(F)cc(NCc2ccc(C#N)cc2C)c1
InChIInChI=1S/C16H15FN2/c1-11-5-15(17)8-16(6-11)19-10-14-4-3-13(9-18)7-12(14)2/h3-8,19H,10H2,1-2H3
InChIKeyMUFURWIKPWAULJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.93
Rot. Bonds3

About 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile

4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile (PubChem CID 114480505) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
PubChem CID114480505
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(F)cc(NCc2ccc(C#N)cc2C)c1
InChIInChI=1S/C16H15FN2/c1-11-5-15(17)8-16(6-11)19-10-14-4-3-13(9-18)7-12(14)2/h3-8,19H,10H2,1-2H3
InChIKeyMUFURWIKPWAULJ-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-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile (CID 114480505) is 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile is Cc1cc(F)cc(NCc2ccc(C#N)cc2C)c1.
What is the InChIKey of 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is MUFURWIKPWAULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-11-5-15(17)8-16(6-11)19-10-14-4-3-13(9-18)7-12(14)2/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile?
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile 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 4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).