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

C19HBrF14 — CID 23271866

IUPAC1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene
SMILESFc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
InChIInChI=1S/C19HBrF14/c20-5-12(27)6(21)2(7(22)13(5)28)1(3-8(23)14(29)18(33)15(30)9(3)24)4-10(25)16(31)19(34)17(32)11(4)26/h1H
InChIKeyPSTJPJZGYKULGF-UHFFFAOYSA-N
MW575.09 g/mol
LogP7.58
Rot. Bonds3

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

1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene (PubChem CID 23271866) has the molecular formula C19HBrF14 and a molecular weight of 575.09 g/mol. Its IUPAC name is 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene
PubChem CID23271866
Molecular FormulaC19HBrF14
Molecular Weight575.09 g/mol
Exact Mass573.90
IUPAC Name1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene
SMILESFc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
InChIInChI=1S/C19HBrF14/c20-5-12(27)6(21)2(7(22)13(5)28)1(3-8(23)14(29)18(33)15(30)9(3)24)4-10(25)16(31)19(34)17(32)11(4)26/h1H
InChIKeyPSTJPJZGYKULGF-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 57.58
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene (CID 23271866) is 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene is Fc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene?
The InChIKey is PSTJPJZGYKULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19HBrF14/c20-5-12(27)6(21)2(7(22)13(5)28)1(3-8(23)14(29)18(33)15(30)9(3)24)4-10(25)16(31)19(34)17(32)11(4)26/h1H.
What are the key properties of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene?
1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene has a molecular weight of 575.09 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-4-bromo-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 23271866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).