4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile

C14H10BrFN2O — CID 82867493

IUPAC4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)c(F)c2)ccc1Br
InChIInChI=1S/C14H10BrFN2O/c1-19-14-7-11(4-5-12(14)15)18-10-3-2-9(8-17)13(16)6-10/h2-7,18H,1H3
InChIKeyDJRACJYBIPBQBJ-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.21
Rot. Bonds3

About 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile

4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile (PubChem CID 82867493) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
PubChem CID82867493
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)c(F)c2)ccc1Br
InChIInChI=1S/C14H10BrFN2O/c1-19-14-7-11(4-5-12(14)15)18-10-3-2-9(8-17)13(16)6-10/h2-7,18H,1H3
InChIKeyDJRACJYBIPBQBJ-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

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Related Compounds

2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
CID 82867653
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
2-(4-fluoro-3-methoxyanilino)-6-methylpyridine-3-carbonitrile
CID 114839862
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
CID 82859212

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile?
The IUPAC name of 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile (CID 82867493) is 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile is COc1cc(Nc2ccc(C#N)c(F)c2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile?
The InChIKey is DJRACJYBIPBQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-19-14-7-11(4-5-12(14)15)18-10-3-2-9(8-17)13(16)6-10/h2-7,18H,1H3.
What are the key properties of 4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile?
4-(4-bromo-3-methoxyanilino)-2-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)-2-fluorobenzonitrile is sourced from PubChem (CID 82867493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).