5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile

C14H10BrFN2O — CID 114890463

IUPAC5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(Br)cc2C#N)cc1F
InChIInChI=1S/C14H10BrFN2O/c1-19-14-5-3-11(7-12(14)16)18-13-4-2-10(15)6-9(13)8-17/h2-7,18H,1H3
InChIKeyRRCNQXRRRLICOD-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.21
Rot. Bonds3

About 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile

5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile (PubChem CID 114890463) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
PubChem CID114890463
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(Br)cc2C#N)cc1F
InChIInChI=1S/C14H10BrFN2O/c1-19-14-5-3-11(7-12(14)16)18-13-4-2-10(15)6-9(13)8-17/h2-7,18H,1H3
InChIKeyRRCNQXRRRLICOD-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

4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
CID 81281831
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
2-(3-chloro-4-methoxyanilino)-5-fluorobenzonitrile
CID 55231919
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile?
The IUPAC name of 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile (CID 114890463) is 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile is COc1ccc(Nc2ccc(Br)cc2C#N)cc1F.
What is the InChIKey of 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile?
The InChIKey is RRCNQXRRRLICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-19-14-5-3-11(7-12(14)16)18-13-4-2-10(15)6-9(13)8-17/h2-7,18H,1H3.
What are the key properties of 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile?
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile 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 5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile is sourced from PubChem (CID 114890463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).