5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile

C15H12BrFN2 — CID 103756678

IUPAC5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(NCc2ccc(F)c(C#N)c2)cc1Br
InChIInChI=1S/C15H12BrFN2/c1-10-2-4-13(7-14(10)16)19-9-11-3-5-15(17)12(6-11)8-18/h2-7,19H,9H2,1H3
InChIKeyNQDCELMENKPZEG-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.38
Rot. Bonds3

About 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile

5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 103756678) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
PubChem CID103756678
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(NCc2ccc(F)c(C#N)c2)cc1Br
InChIInChI=1S/C15H12BrFN2/c1-10-2-4-13(7-14(10)16)19-9-11-3-5-15(17)12(6-11)8-18/h2-7,19H,9H2,1H3
InChIKeyNQDCELMENKPZEG-UHFFFAOYSA-N
XLogP4.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788315
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile (CID 103756678) is 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile is Cc1ccc(NCc2ccc(F)c(C#N)c2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is NQDCELMENKPZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-2-4-13(7-14(10)16)19-9-11-3-5-15(17)12(6-11)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile?
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103756678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).