2-amino-4-bromo-5-chloro-3-fluorobenzonitrile

C7H3BrClFN2 — CID 162343498

IUPAC2-amino-4-bromo-5-chloro-3-fluorobenzonitrile
SMILESN#Cc1cc(Cl)c(Br)c(F)c1N
InChIInChI=1S/C7H3BrClFN2/c8-5-4(9)1-3(2-11)7(12)6(5)10/h1H,12H2
InChIKeyVJVLXJBQEFINCV-UHFFFAOYSA-N
MW249.47 g/mol
LogP2.70
Rot. Bonds

About 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile

2-amino-4-bromo-5-chloro-3-fluorobenzonitrile (PubChem CID 162343498) has the molecular formula C7H3BrClFN2 and a molecular weight of 249.47 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-amino-4-bromo-5-chloro-3-fluorobenzonitrile
PubChem CID162343498
Molecular FormulaC7H3BrClFN2
Molecular Weight249.47 g/mol
Exact Mass247.92
IUPAC Name2-amino-4-bromo-5-chloro-3-fluorobenzonitrile
SMILESN#Cc1cc(Cl)c(Br)c(F)c1N
InChIInChI=1S/C7H3BrClFN2/c8-5-4(9)1-3(2-11)7(12)6(5)10/h1H,12H2
InChIKeyVJVLXJBQEFINCV-UHFFFAOYSA-N
XLogP2.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile?
The IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile (CID 162343498) is 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile.
What is the SMILES notation for 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile?
The canonical SMILES for 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile is N#Cc1cc(Cl)c(Br)c(F)c1N.
What is the InChIKey of 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile?
The InChIKey is VJVLXJBQEFINCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClFN2/c8-5-4(9)1-3(2-11)7(12)6(5)10/h1H,12H2.
What are the key properties of 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile?
2-amino-4-bromo-5-chloro-3-fluorobenzonitrile has a molecular weight of 249.47 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-chloro-3-fluorobenzonitrile is sourced from PubChem (CID 162343498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).