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

C15H11BrClFN2 — CID 104723462

IUPAC3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
SMILESCc1cc(Br)c(NCc2cc(F)cc(C#N)c2)cc1Cl
InChIInChI=1S/C15H11BrClFN2/c1-9-2-13(16)15(6-14(9)17)20-8-11-3-10(7-19)4-12(18)5-11/h2-6,20H,8H2,1H3
InChIKeySJJLNUVZRWNXRM-UHFFFAOYSA-N
MW353.62 g/mol
LogP5.03
Rot. Bonds3

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

3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile (PubChem CID 104723462) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
PubChem CID104723462
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
SMILESCc1cc(Br)c(NCc2cc(F)cc(C#N)c2)cc1Cl
InChIInChI=1S/C15H11BrClFN2/c1-9-2-13(16)15(6-14(9)17)20-8-11-3-10(7-19)4-12(18)5-11/h2-6,20H,8H2,1H3
InChIKeySJJLNUVZRWNXRM-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

3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
CID 107636086
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
2-bromo-5-chloro-N-[(2,5-difluorophenyl)methyl]-4-methylaniline
CID 104722778
2-bromo-5-chloro-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881041
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
4-bromo-N-[(3,5-difluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 105403343
2-(2-bromo-5-chloro-4-methylanilino)-6-methylpyridine-4-carbonitrile
CID 114766611
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile (CID 104723462) is 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile is Cc1cc(Br)c(NCc2cc(F)cc(C#N)c2)cc1Cl.
What is the InChIKey of 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile?
The InChIKey is SJJLNUVZRWNXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c1-9-2-13(16)15(6-14(9)17)20-8-11-3-10(7-19)4-12(18)5-11/h2-6,20H,8H2,1H3.
What are the key properties of 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile?
3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-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 3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 104723462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).