1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene

C9H4BrF7 — CID 21428428

IUPAC1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cccc(Br)c1
InChIInChI=1S/C9H4BrF7/c10-6-3-1-2-5(4-6)7(11,12)8(13,14)9(15,16)17/h1-4H
InChIKeyKWBCPLOUPVMESF-UHFFFAOYSA-N
MW325.02 g/mol
LogP4.74
Rot. Bonds2

About 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene

1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene (PubChem CID 21428428) has the molecular formula C9H4BrF7 and a molecular weight of 325.02 g/mol. Its IUPAC name is 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene
PubChem CID21428428
Molecular FormulaC9H4BrF7
Molecular Weight325.02 g/mol
Exact Mass323.94
IUPAC Name1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cccc(Br)c1
InChIInChI=1S/C9H4BrF7/c10-6-3-1-2-5(4-6)7(11,12)8(13,14)9(15,16)17/h1-4H
InChIKeyKWBCPLOUPVMESF-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.02
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
The IUPAC name of 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene (CID 21428428) is 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene.
What is the SMILES notation for 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
The canonical SMILES for 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene is FC(F)(F)C(F)(F)C(F)(F)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
The InChIKey is KWBCPLOUPVMESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF7/c10-6-3-1-2-5(4-6)7(11,12)8(13,14)9(15,16)17/h1-4H.
What are the key properties of 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene has a molecular weight of 325.02 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)benzene is sourced from PubChem (CID 21428428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).