2-bromo-4-ethynyl-5-fluoroaniline

C8H5BrFN — CID 153389992

IUPAC2-bromo-4-ethynyl-5-fluoroaniline
SMILESC#Cc1cc(Br)c(N)cc1F
InChIInChI=1S/C8H5BrFN/c1-2-5-3-6(9)8(11)4-7(5)10/h1,3-4H,11H2
InChIKeyXQGOFDGNRQXDFD-UHFFFAOYSA-N
MW214.04 g/mol
LogP2.15
Rot. Bonds

About 2-bromo-4-ethynyl-5-fluoroaniline

2-bromo-4-ethynyl-5-fluoroaniline (PubChem CID 153389992) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 2-bromo-4-ethynyl-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-4-ethynyl-5-fluoroaniline
PubChem CID153389992
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name2-bromo-4-ethynyl-5-fluoroaniline
SMILESC#Cc1cc(Br)c(N)cc1F
InChIInChI=1S/C8H5BrFN/c1-2-5-3-6(9)8(11)4-7(5)10/h1,3-4H,11H2
InChIKeyXQGOFDGNRQXDFD-UHFFFAOYSA-N
XLogP2.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethynyl-5-fluoroaniline?
The IUPAC name of 2-bromo-4-ethynyl-5-fluoroaniline (CID 153389992) is 2-bromo-4-ethynyl-5-fluoroaniline.
What is the SMILES notation for 2-bromo-4-ethynyl-5-fluoroaniline?
The canonical SMILES for 2-bromo-4-ethynyl-5-fluoroaniline is C#Cc1cc(Br)c(N)cc1F.
What is the InChIKey of 2-bromo-4-ethynyl-5-fluoroaniline?
The InChIKey is XQGOFDGNRQXDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c1-2-5-3-6(9)8(11)4-7(5)10/h1,3-4H,11H2.
What are the key properties of 2-bromo-4-ethynyl-5-fluoroaniline?
2-bromo-4-ethynyl-5-fluoroaniline has a molecular weight of 214.04 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethynyl-5-fluoroaniline is sourced from PubChem (CID 153389992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).