5-amino-4-bromo-2-fluorobenzonitrile

C7H4BrFN2 — CID 53415061

IUPAC5-amino-4-bromo-2-fluorobenzonitrile
SMILESN#Cc1cc(N)c(Br)cc1F
InChIInChI=1S/C7H4BrFN2/c8-5-2-6(9)4(3-10)1-7(5)11/h1-2H,11H2
InChIKeyOEUSZURPQIOSCD-UHFFFAOYSA-N
MW215.03 g/mol
LogP2.04
Rot. Bonds

About 5-amino-4-bromo-2-fluorobenzonitrile

5-amino-4-bromo-2-fluorobenzonitrile (PubChem CID 53415061) has the molecular formula C7H4BrFN2 and a molecular weight of 215.03 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluorobenzonitrile
PubChem CID53415061
Molecular FormulaC7H4BrFN2
Molecular Weight215.03 g/mol
Exact Mass213.95
IUPAC Name5-amino-4-bromo-2-fluorobenzonitrile
SMILESN#Cc1cc(N)c(Br)cc1F
InChIInChI=1S/C7H4BrFN2/c8-5-2-6(9)4(3-10)1-7(5)11/h1-2H,11H2
InChIKeyOEUSZURPQIOSCD-UHFFFAOYSA-N
XLogP2.04
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.03
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
5-amino-4-bromo-2-hydroxybenzonitrile
CID 131543727
5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
2-bromo-4-ethynyl-5-fluoroaniline
CID 153389992
5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
CID 131295537
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
CID 171014396
4-bromo-5-ethenyl-2-fluorobenzonitrile
CID 170902724
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
4-amino-2-fluorobenzonitrile;dihydrofluoride
CID 146317579

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluorobenzonitrile?
The IUPAC name of 5-amino-4-bromo-2-fluorobenzonitrile (CID 53415061) is 5-amino-4-bromo-2-fluorobenzonitrile.
What is the SMILES notation for 5-amino-4-bromo-2-fluorobenzonitrile?
The canonical SMILES for 5-amino-4-bromo-2-fluorobenzonitrile is N#Cc1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluorobenzonitrile?
The InChIKey is OEUSZURPQIOSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFN2/c8-5-2-6(9)4(3-10)1-7(5)11/h1-2H,11H2.
What are the key properties of 5-amino-4-bromo-2-fluorobenzonitrile?
5-amino-4-bromo-2-fluorobenzonitrile has a molecular weight of 215.03 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluorobenzonitrile is sourced from PubChem (CID 53415061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).