1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene

C9H7BrClF2IO — CID 164888657

IUPAC1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene
SMILESCC(F)(F)COc1cc(I)c(Br)cc1Cl
InChIInChI=1S/C9H7BrClF2IO/c1-9(12,13)4-15-8-3-7(14)5(10)2-6(8)11/h2-3H,4H2,1H3
InChIKeyDPSPYMGERWNDKZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.74
Rot. Bonds3

About 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene

1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene (PubChem CID 164888657) has the molecular formula C9H7BrClF2IO and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene
PubChem CID164888657
Molecular FormulaC9H7BrClF2IO
Molecular Weight411.41 g/mol
Exact Mass409.84
IUPAC Name1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene
SMILESCC(F)(F)COc1cc(I)c(Br)cc1Cl
InChIInChI=1S/C9H7BrClF2IO/c1-9(12,13)4-15-8-3-7(14)5(10)2-6(8)11/h2-3H,4H2,1H3
InChIKeyDPSPYMGERWNDKZ-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene?
The IUPAC name of 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene (CID 164888657) is 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene.
What is the SMILES notation for 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene?
The canonical SMILES for 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene is CC(F)(F)COc1cc(I)c(Br)cc1Cl.
What is the InChIKey of 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene?
The InChIKey is DPSPYMGERWNDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2IO/c1-9(12,13)4-15-8-3-7(14)5(10)2-6(8)11/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene?
1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene has a molecular weight of 411.41 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene is sourced from PubChem (CID 164888657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).