2-bromo-3,4-difluoroaniline

C6H4BrF2N — CID 22731604

IUPAC2-bromo-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1Br
InChIInChI=1S/C6H4BrF2N/c7-5-4(10)2-1-3(8)6(5)9/h1-2H,10H2
InChIKeyZGZURPPCPVPDMX-UHFFFAOYSA-N
MW208.00 g/mol
LogP2.31
Rot. Bonds

About 2-bromo-3,4-difluoroaniline

2-bromo-3,4-difluoroaniline (PubChem CID 22731604) has the molecular formula C6H4BrF2N and a molecular weight of 208.00 g/mol. Its IUPAC name is 2-bromo-3,4-difluoroaniline.

Molecular Properties

Compound Name2-bromo-3,4-difluoroaniline
PubChem CID22731604
Molecular FormulaC6H4BrF2N
Molecular Weight208.00 g/mol
Exact Mass206.95
IUPAC Name2-bromo-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1Br
InChIInChI=1S/C6H4BrF2N/c7-5-4(10)2-1-3(8)6(5)9/h1-2H,10H2
InChIKeyZGZURPPCPVPDMX-UHFFFAOYSA-N
XLogP2.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.00
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bromo-3,4-difluoroaniline?
The IUPAC name of 2-bromo-3,4-difluoroaniline (CID 22731604) is 2-bromo-3,4-difluoroaniline.
What is the SMILES notation for 2-bromo-3,4-difluoroaniline?
The canonical SMILES for 2-bromo-3,4-difluoroaniline is Nc1ccc(F)c(F)c1Br.
What is the InChIKey of 2-bromo-3,4-difluoroaniline?
The InChIKey is ZGZURPPCPVPDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF2N/c7-5-4(10)2-1-3(8)6(5)9/h1-2H,10H2.
What are the key properties of 2-bromo-3,4-difluoroaniline?
2-bromo-3,4-difluoroaniline has a molecular weight of 208.00 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-difluoroaniline is sourced from PubChem (CID 22731604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).