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

C15H11BrClFN2 — CID 107880431

IUPAC5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCc1cc(Br)c(NCc2ccc(F)c(C#N)c2)cc1Cl
InChIInChI=1S/C15H11BrClFN2/c1-9-4-12(16)15(6-13(9)17)20-8-10-2-3-14(18)11(5-10)7-19/h2-6,20H,8H2,1H3
InChIKeyNRHBDIYTQMHFMN-UHFFFAOYSA-N
MW353.62 g/mol
LogP5.03
Rot. Bonds3

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

5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107880431) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
PubChem CID107880431
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCc1cc(Br)c(NCc2ccc(F)c(C#N)c2)cc1Cl
InChIInChI=1S/C15H11BrClFN2/c1-9-4-12(16)15(6-13(9)17)20-8-10-2-3-14(18)11(5-10)7-19/h2-6,20H,8H2,1H3
InChIKeyNRHBDIYTQMHFMN-UHFFFAOYSA-N
XLogP5.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
CID 104723462
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812
2-bromo-5-chloro-N-[(2,5-difluorophenyl)methyl]-4-methylaniline
CID 104722778
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile (CID 107880431) is 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile is Cc1cc(Br)c(NCc2ccc(F)c(C#N)c2)cc1Cl.
What is the InChIKey of 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is NRHBDIYTQMHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c1-9-4-12(16)15(6-13(9)17)20-8-10-2-3-14(18)11(5-10)7-19/h2-6,20H,8H2,1H3.
What are the key properties of 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile?
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 353.62 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).