methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane

C13H3BF10O2 — CID 20873002

IUPACmethyl-bis(2,3,4,5,6-pentafluorophenoxy)borane
SMILESCB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H3BF10O2/c1-14(25-12-8(21)4(17)2(15)5(18)9(12)22)26-13-10(23)6(19)3(16)7(20)11(13)24/h1H3
InChIKeyRFDTYEUSNVGICP-UHFFFAOYSA-N
MW391.96 g/mol
LogP4.65
Rot. Bonds4

About methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane

methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane (PubChem CID 20873002) has the molecular formula C13H3BF10O2 and a molecular weight of 391.96 g/mol. Its IUPAC name is methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane.

Molecular Properties

Compound Namemethyl-bis(2,3,4,5,6-pentafluorophenoxy)borane
PubChem CID20873002
Molecular FormulaC13H3BF10O2
Molecular Weight391.96 g/mol
Exact Mass392.01
IUPAC Namemethyl-bis(2,3,4,5,6-pentafluorophenoxy)borane
SMILESCB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H3BF10O2/c1-14(25-12-8(21)4(17)2(15)5(18)9(12)22)26-13-10(23)6(19)3(16)7(20)11(13)24/h1H3
InChIKeyRFDTYEUSNVGICP-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.96
LogP ≤ 54.65
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 methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane?
The IUPAC name of methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane (CID 20873002) is methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane.
What is the SMILES notation for methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane?
The canonical SMILES for methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane is CB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane?
The InChIKey is RFDTYEUSNVGICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3BF10O2/c1-14(25-12-8(21)4(17)2(15)5(18)9(12)22)26-13-10(23)6(19)3(16)7(20)11(13)24/h1H3.
What are the key properties of methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane?
methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane has a molecular weight of 391.96 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(2,3,4,5,6-pentafluorophenoxy)borane is sourced from PubChem (CID 20873002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).