1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene

C6H2BrClF2 — CID 172558132

IUPAC1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene
SMILES[2H]c1cc(Br)c(F)c(Cl)c1F
InChIInChI=1S/C6H2BrClF2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H/i2D
InChIKeyLVPMWOPCTHLVRH-VMNATFBRSA-N
MW228.44 g/mol
LogP3.38
Rot. Bonds

About 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene

1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene (PubChem CID 172558132) has the molecular formula C6H2BrClF2 and a molecular weight of 228.44 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene
PubChem CID172558132
Molecular FormulaC6H2BrClF2
Molecular Weight228.44 g/mol
Exact Mass226.91
IUPAC Name1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene
SMILES[2H]c1cc(Br)c(F)c(Cl)c1F
InChIInChI=1S/C6H2BrClF2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H/i2D
InChIKeyLVPMWOPCTHLVRH-VMNATFBRSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene (CID 172558132) is 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene is [2H]c1cc(Br)c(F)c(Cl)c1F.
What is the InChIKey of 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene?
The InChIKey is LVPMWOPCTHLVRH-VMNATFBRSA-N. The full InChI is InChI=1S/C6H2BrClF2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H/i2D.
What are the key properties of 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene?
1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene has a molecular weight of 228.44 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-deuterio-2,4-difluorobenzene is sourced from PubChem (CID 172558132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).