tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate

C27H27BF6O6 — CID 171472562

IUPACtris[2-(2,6-difluorophenyl)propan-2-yloxy] borate
SMILESCC(C)(OOB(OOC(C)(C)c1c(F)cccc1F)OOC(C)(C)c1c(F)cccc1F)c1c(F)cccc1F
InChIInChI=1S/C27H27BF6O6/c1-25(2,22-16(29)10-7-11-17(22)30)35-38-28(39-36-26(3,4)23-18(31)12-8-13-19(23)32)40-37-27(5,6)24-20(33)14-9-15-21(24)34/h7-15H,1-6H3
InChIKeyCLKYLNRBFDMZHG-UHFFFAOYSA-N
MW572.31 g/mol
LogP7.46
Rot. Bonds12

About tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate

tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate (PubChem CID 171472562) has the molecular formula C27H27BF6O6 and a molecular weight of 572.31 g/mol. Its IUPAC name is tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate.

Molecular Properties

Compound Nametris[2-(2,6-difluorophenyl)propan-2-yloxy] borate
PubChem CID171472562
Molecular FormulaC27H27BF6O6
Molecular Weight572.31 g/mol
Exact Mass572.18
IUPAC Nametris[2-(2,6-difluorophenyl)propan-2-yloxy] borate
SMILESCC(C)(OOB(OOC(C)(C)c1c(F)cccc1F)OOC(C)(C)c1c(F)cccc1F)c1c(F)cccc1F
InChIInChI=1S/C27H27BF6O6/c1-25(2,22-16(29)10-7-11-17(22)30)35-38-28(39-36-26(3,4)23-18(31)12-8-13-19(23)32)40-37-27(5,6)24-20(33)14-9-15-21(24)34/h7-15H,1-6H3
InChIKeyCLKYLNRBFDMZHG-UHFFFAOYSA-N
XLogP7.46
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.31
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-6-methylphenyl)ethane-1,1-diamine
CID 68737589
1,3-difluoro-2-(trichloromethyl)benzene
CID 607009
2-(2,6-difluorophenyl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 66206579
2-(2,6-difluorophenyl)-2-methylbutanedinitrile
CID 117049545
(NE)-N-[2-(2,6-difluorophenyl)-2-methylpropylidene]hydroxylamine
CID 170017589
2-(2-fluoro-6-methylsulfanylphenyl)propan-2-amine
CID 117288826
3-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147
ethane;1-fluoro-3-methyl-2-(trifluoromethyl)benzene
CID 143902908
1,3-difluoro-2-(2-methyl-3-methylidenepentan-2-yl)benzene
CID 168948597
1-fluoro-2-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]benzene
CID 54518129
(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid
CID 93280142
2-anilino-2-(2,6-difluorophenyl)propan-1-ol
CID 61046430

Frequently Asked Questions

What is the IUPAC name of tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate?
The IUPAC name of tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate (CID 171472562) is tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate.
What is the SMILES notation for tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate?
The canonical SMILES for tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate is CC(C)(OOB(OOC(C)(C)c1c(F)cccc1F)OOC(C)(C)c1c(F)cccc1F)c1c(F)cccc1F.
What is the InChIKey of tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate?
The InChIKey is CLKYLNRBFDMZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BF6O6/c1-25(2,22-16(29)10-7-11-17(22)30)35-38-28(39-36-26(3,4)23-18(31)12-8-13-19(23)32)40-37-27(5,6)24-20(33)14-9-15-21(24)34/h7-15H,1-6H3.
What are the key properties of tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate?
tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate has a molecular weight of 572.31 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2,6-difluorophenyl)propan-2-yloxy] borate is sourced from PubChem (CID 171472562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).