1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene

C19HCl2F13 — CID 23271865

IUPAC1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene
SMILESFc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(Cl)c(F)c(Cl)c2F)c(F)c1F
InChIInChI=1S/C19HCl2F13/c20-5-7(22)2(8(23)6(21)13(5)28)1(3-9(24)14(29)18(33)15(30)10(3)25)4-11(26)16(31)19(34)17(32)12(4)27/h1H
InChIKeyMQDKARPLQZNSDK-UHFFFAOYSA-N
MW547.10 g/mol
LogP7.98
Rot. Bonds3

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

1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene (PubChem CID 23271865) has the molecular formula C19HCl2F13 and a molecular weight of 547.10 g/mol. Its IUPAC name is 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene.

Molecular Properties

Compound Name1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene
PubChem CID23271865
Molecular FormulaC19HCl2F13
Molecular Weight547.10 g/mol
Exact Mass545.92
IUPAC Name1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene
SMILESFc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(Cl)c(F)c(Cl)c2F)c(F)c1F
InChIInChI=1S/C19HCl2F13/c20-5-7(22)2(8(23)6(21)13(5)28)1(3-9(24)14(29)18(33)15(30)10(3)25)4-11(26)16(31)19(34)17(32)12(4)27/h1H
InChIKeyMQDKARPLQZNSDK-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 57.98
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]-3,5-dichloro-2,4,6-trifluorobenzene?
The IUPAC name of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene (CID 23271865) is 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene.
What is the SMILES notation for 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene?
The canonical SMILES for 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene is Fc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(Cl)c(F)c(Cl)c2F)c(F)c1F.
What is the InChIKey of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene?
The InChIKey is MQDKARPLQZNSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19HCl2F13/c20-5-7(22)2(8(23)6(21)13(5)28)1(3-9(24)14(29)18(33)15(30)10(3)25)4-11(26)16(31)19(34)17(32)12(4)27/h1H.
What are the key properties of 1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene?
1-[bis(2,3,4,5,6-pentafluorophenyl)methyl]-3,5-dichloro-2,4,6-trifluorobenzene has a molecular weight of 547.10 g/mol, XLogP of 7.98, 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]-3,5-dichloro-2,4,6-trifluorobenzene is sourced from PubChem (CID 23271865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).