1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene

C13HBrF10 — CID 21961

IUPAC1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(Br)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H
InChIKeyYNRCTGFUNFLXMR-UHFFFAOYSA-N
MW427.04 g/mol
LogP5.56
Rot. Bonds2

About 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene

1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 21961) has the molecular formula C13HBrF10 and a molecular weight of 427.04 g/mol. Its IUPAC name is 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID21961
Molecular FormulaC13HBrF10
Molecular Weight427.04 g/mol
Exact Mass425.91
IUPAC Name1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(Br)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H
InChIKeyYNRCTGFUNFLXMR-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.04
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene (CID 21961) is 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C(Br)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is YNRCTGFUNFLXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H.
What are the key properties of 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 427.04 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 21961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).