4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile

C14H11BrFN3O — CID 107787234

IUPAC4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)cc2Br)c(N)cc1F
InChIInChI=1S/C14H11BrFN3O/c1-20-14-6-13(11(18)5-10(14)16)19-12-3-2-8(7-17)4-9(12)15/h2-6,19H,18H2,1H3
InChIKeyGHJYTTQTSTYKAA-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.79
Rot. Bonds3

About 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile

4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile (PubChem CID 107787234) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
PubChem CID107787234
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)cc2Br)c(N)cc1F
InChIInChI=1S/C14H11BrFN3O/c1-20-14-6-13(11(18)5-10(14)16)19-12-3-2-8(7-17)4-9(12)15/h2-6,19H,18H2,1H3
InChIKeyGHJYTTQTSTYKAA-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-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
CID 107793023
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile?
The IUPAC name of 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile (CID 107787234) is 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile.
What is the SMILES notation for 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile?
The canonical SMILES for 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile is COc1cc(Nc2ccc(C#N)cc2Br)c(N)cc1F.
What is the InChIKey of 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile?
The InChIKey is GHJYTTQTSTYKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c1-20-14-6-13(11(18)5-10(14)16)19-12-3-2-8(7-17)4-9(12)15/h2-6,19H,18H2,1H3.
What are the key properties of 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile?
4-(2-amino-4-fluoro-5-methoxyanilino)-3-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 4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile is sourced from PubChem (CID 107787234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).