2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile

C14H11BrFN3O — CID 107797175

IUPAC2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile
SMILESCOc1cc(Nc2cc(Br)ccc2C#N)c(F)cc1N
InChIInChI=1S/C14H11BrFN3O/c1-20-14-6-13(10(16)5-11(14)18)19-12-4-9(15)3-2-8(12)7-17/h2-6,19H,18H2,1H3
InChIKeyHJIJTHKHCGYBGP-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.79
Rot. Bonds3

About 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile

2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile (PubChem CID 107797175) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile
PubChem CID107797175
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile
SMILESCOc1cc(Nc2cc(Br)ccc2C#N)c(F)cc1N
InChIInChI=1S/C14H11BrFN3O/c1-20-14-6-13(10(16)5-11(14)18)19-12-4-9(15)3-2-8(12)7-17/h2-6,19H,18H2,1H3
InChIKeyHJIJTHKHCGYBGP-UHFFFAOYSA-N
XLogP3.79
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258759
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
CID 107797069
2-fluoro-1-N-(2-iodophenyl)-5-methoxybenzene-1,4-diamine
CID 107258709
2-amino-N-(5-bromo-2-cyanophenyl)-6-methoxybenzamide
CID 107796967
1-N-(5-chloro-2-methylphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258741

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile?
The IUPAC name of 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile (CID 107797175) is 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile.
What is the SMILES notation for 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile?
The canonical SMILES for 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile is COc1cc(Nc2cc(Br)ccc2C#N)c(F)cc1N.
What is the InChIKey of 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile?
The InChIKey is HJIJTHKHCGYBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c1-20-14-6-13(10(16)5-11(14)18)19-12-4-9(15)3-2-8(12)7-17/h2-6,19H,18H2,1H3.
What are the key properties of 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile?
2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile has a molecular weight of 336.16 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile is sourced from PubChem (CID 107797175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).