(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane

C19H4BF15O2 — CID 141371951

IUPAC(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane
SMILESCC1(B(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C19H4BF15O2/c1-19(17(34)13(32)8(27)14(33)18(19)35)20(36-15-9(28)4(23)2(21)5(24)10(15)29)37-16-11(30)6(25)3(22)7(26)12(16)31/h17H,1H3
InChIKeyFEPVLFOJQCGXPS-UHFFFAOYSA-N
MW560.02 g/mol
LogP7.44
Rot. Bonds5

About (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane

(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane (PubChem CID 141371951) has the molecular formula C19H4BF15O2 and a molecular weight of 560.02 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane
PubChem CID141371951
Molecular FormulaC19H4BF15O2
Molecular Weight560.02 g/mol
Exact Mass560.01
IUPAC Name(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane
SMILESCC1(B(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C19H4BF15O2/c1-19(17(34)13(32)8(27)14(33)18(19)35)20(36-15-9(28)4(23)2(21)5(24)10(15)29)37-16-11(30)6(25)3(22)7(26)12(16)31/h17H,1H3
InChIKeyFEPVLFOJQCGXPS-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane?
The IUPAC name of (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane (CID 141371951) is (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane.
What is the SMILES notation for (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane?
The canonical SMILES for (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane is CC1(B(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)C(F)=C(F)C(F)=C(F)C1F.
What is the InChIKey of (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane?
The InChIKey is FEPVLFOJQCGXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H4BF15O2/c1-19(17(34)13(32)8(27)14(33)18(19)35)20(36-15-9(28)4(23)2(21)5(24)10(15)29)37-16-11(30)6(25)3(22)7(26)12(16)31/h17H,1H3.
What are the key properties of (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane?
(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane has a molecular weight of 560.02 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane is sourced from PubChem (CID 141371951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).