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

C15H12BrFN2 — CID 43806136

IUPAC3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1ccc(Br)cc1NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H12BrFN2/c1-10-2-4-13(16)7-15(10)19-9-12-6-11(8-18)3-5-14(12)17/h2-7,19H,9H2,1H3
InChIKeyQQUWIPXVEJRNLA-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.38
Rot. Bonds3

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

3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 43806136) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
PubChem CID43806136
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1ccc(Br)cc1NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H12BrFN2/c1-10-2-4-13(16)7-15(10)19-9-12-6-11(8-18)3-5-14(12)17/h2-7,19H,9H2,1H3
InChIKeyQQUWIPXVEJRNLA-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

3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726850
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile (CID 43806136) is 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile is Cc1ccc(Br)cc1NCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is QQUWIPXVEJRNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-2-4-13(16)7-15(10)19-9-12-6-11(8-18)3-5-14(12)17/h2-7,19H,9H2,1H3.
What are the key properties of 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
3-[(5-bromo-2-methylanilino)methyl]-4-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 3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43806136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).