(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane

C21H6BF11O2 — CID 141052257

IUPAC(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane
SMILESFC1=C(F)C(F)(B(Oc2ccc(F)c(F)c2)Oc2cc(F)ccc2F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C21H6BF11O2/c23-7-1-3-10(25)12(5-7)35-22(34-8-2-4-9(24)11(26)6-8)21(33)14-13(16(28)20(21)32)15(27)18(30)19(31)17(14)29/h1-6H
InChIKeyQMEBBGUVXFTBNW-UHFFFAOYSA-N
MW510.07 g/mol
LogP6.77
Rot. Bonds5

About (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane

(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane (PubChem CID 141052257) has the molecular formula C21H6BF11O2 and a molecular weight of 510.07 g/mol. Its IUPAC name is (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane.

Molecular Properties

Compound Name(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane
PubChem CID141052257
Molecular FormulaC21H6BF11O2
Molecular Weight510.07 g/mol
Exact Mass510.03
IUPAC Name(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane
SMILESFC1=C(F)C(F)(B(Oc2ccc(F)c(F)c2)Oc2cc(F)ccc2F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C21H6BF11O2/c23-7-1-3-10(25)12(5-7)35-22(34-8-2-4-9(24)11(26)6-8)21(33)14-13(16(28)20(21)32)15(27)18(30)19(31)17(14)29/h1-6H
InChIKeyQMEBBGUVXFTBNW-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.07
LogP ≤ 56.77
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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Related Compounds

(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane
CID 141052288
(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052222
1-(2,3-difluorophenyl)-1,2,3,4,5,6,7-heptafluoroindene
CID 173206122
2-(4-chlorophenoxy)-1,4-difluorobenzene
CID 141112075
(3,4-difluorophenoxy)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borane
CID 141052337
(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane
CID 141052492
bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052417
magnesium;hydride;1,2,4-trifluorobenzene
CID 174647436
4-(2,5-difluorophenoxy)benzenecarbothioamide
CID 63269381
2-cyclobutyloxy-1,4-difluorobenzene
CID 130038404
2-(3,4-difluorophenoxy)-1-(2,5-difluorophenyl)ethanol
CID 109414944
(2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052272

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane?
The IUPAC name of (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane (CID 141052257) is (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane.
What is the SMILES notation for (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane?
The canonical SMILES for (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane is FC1=C(F)C(F)(B(Oc2ccc(F)c(F)c2)Oc2cc(F)ccc2F)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane?
The InChIKey is QMEBBGUVXFTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6BF11O2/c23-7-1-3-10(25)12(5-7)35-22(34-8-2-4-9(24)11(26)6-8)21(33)14-13(16(28)20(21)32)15(27)18(30)19(31)17(14)29/h1-6H.
What are the key properties of (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane?
(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane has a molecular weight of 510.07 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane is sourced from PubChem (CID 141052257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).