4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile

C14H10BrFN2O — CID 82867653

IUPAC4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)cc2F)ccc1Br
InChIInChI=1S/C14H10BrFN2O/c1-19-14-7-10(3-4-11(14)15)18-13-5-2-9(8-17)6-12(13)16/h2-7,18H,1H3
InChIKeyMLYBJMTYZPQMCT-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.21
Rot. Bonds3

About 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile

4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile (PubChem CID 82867653) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
PubChem CID82867653
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)cc2F)ccc1Br
InChIInChI=1S/C14H10BrFN2O/c1-19-14-7-10(3-4-11(14)15)18-13-5-2-9(8-17)6-12(13)16/h2-7,18H,1H3
InChIKeyMLYBJMTYZPQMCT-UHFFFAOYSA-N
XLogP4.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile (CID 82867653) is 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile is COc1cc(Nc2ccc(C#N)cc2F)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile?
The InChIKey is MLYBJMTYZPQMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-19-14-7-10(3-4-11(14)15)18-13-5-2-9(8-17)6-12(13)16/h2-7,18H,1H3.
What are the key properties of 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile?
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile has a molecular weight of 321.15 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 82867653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).