3-bromo-5-deuterio-4-fluoroaniline

C6H5BrFN — CID 162451470

IUPAC3-bromo-5-deuterio-4-fluoroaniline
SMILES[2H]c1cc(N)cc(Br)c1F
InChIInChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2/i2D
InChIKeyKOWPUNQBGWIERF-VMNATFBRSA-N
MW191.02 g/mol
LogP2.17
Rot. Bonds

About 3-bromo-5-deuterio-4-fluoroaniline

3-bromo-5-deuterio-4-fluoroaniline (PubChem CID 162451470) has the molecular formula C6H5BrFN and a molecular weight of 191.02 g/mol. Its IUPAC name is 3-bromo-5-deuterio-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-5-deuterio-4-fluoroaniline
PubChem CID162451470
Molecular FormulaC6H5BrFN
Molecular Weight191.02 g/mol
Exact Mass189.97
IUPAC Name3-bromo-5-deuterio-4-fluoroaniline
SMILES[2H]c1cc(N)cc(Br)c1F
InChIInChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2/i2D
InChIKeyKOWPUNQBGWIERF-VMNATFBRSA-N
XLogP2.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-deuterio-4-fluoroaniline?
The IUPAC name of 3-bromo-5-deuterio-4-fluoroaniline (CID 162451470) is 3-bromo-5-deuterio-4-fluoroaniline.
What is the SMILES notation for 3-bromo-5-deuterio-4-fluoroaniline?
The canonical SMILES for 3-bromo-5-deuterio-4-fluoroaniline is [2H]c1cc(N)cc(Br)c1F.
What is the InChIKey of 3-bromo-5-deuterio-4-fluoroaniline?
The InChIKey is KOWPUNQBGWIERF-VMNATFBRSA-N. The full InChI is InChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2/i2D.
What are the key properties of 3-bromo-5-deuterio-4-fluoroaniline?
3-bromo-5-deuterio-4-fluoroaniline has a molecular weight of 191.02 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-deuterio-4-fluoroaniline is sourced from PubChem (CID 162451470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).