3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile

C16H14BrFN2 — CID 107573641

IUPAC3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1cc(NCc2cc(C#N)ccc2F)cc(C)c1Br
InChIInChI=1S/C16H14BrFN2/c1-10-5-14(6-11(2)16(10)17)20-9-13-7-12(8-19)3-4-15(13)18/h3-7,20H,9H2,1-2H3
InChIKeyINSGWUMSJANOOJ-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.69
Rot. Bonds3

About 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile

3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 107573641) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
PubChem CID107573641
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1cc(NCc2cc(C#N)ccc2F)cc(C)c1Br
InChIInChI=1S/C16H14BrFN2/c1-10-5-14(6-11(2)16(10)17)20-9-13-7-12(8-19)3-4-15(13)18/h3-7,20H,9H2,1-2H3
InChIKeyINSGWUMSJANOOJ-UHFFFAOYSA-N
XLogP4.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
CID 28577948
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
4-fluoro-3-[(naphthalen-2-ylamino)methyl]benzonitrile
CID 43420104
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile (CID 107573641) is 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile is Cc1cc(NCc2cc(C#N)ccc2F)cc(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is INSGWUMSJANOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-10-5-14(6-11(2)16(10)17)20-9-13-7-12(8-19)3-4-15(13)18/h3-7,20H,9H2,1-2H3.
What are the key properties of 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile?
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 333.20 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107573641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).