bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane

C19H13BF12O — CID 142545368

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
SMILESCC(C)OB(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13BF12O/c1-9(2)33-20(14-5-10(16(21,22)23)3-11(6-14)17(24,25)26)15-7-12(18(27,28)29)4-13(8-15)19(30,31)32/h3-9H,1-2H3
InChIKeyNYULYVMJIOPWDJ-UHFFFAOYSA-N
MW496.10 g/mol
LogP6.29
Rot. Bonds4

About bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane

bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane (PubChem CID 142545368) has the molecular formula C19H13BF12O and a molecular weight of 496.10 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
PubChem CID142545368
Molecular FormulaC19H13BF12O
Molecular Weight496.10 g/mol
Exact Mass496.09
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
SMILESCC(C)OB(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13BF12O/c1-9(2)33-20(14-5-10(16(21,22)23)3-11(6-14)17(24,25)26)15-7-12(18(27,28)29)4-13(8-15)19(30,31)32/h3-9H,1-2H3
InChIKeyNYULYVMJIOPWDJ-UHFFFAOYSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 158976009
[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 174061604
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
CID 163462437
tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
CID 162526434
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
[3,5-bis(trifluoromethyl)phenyl]boronic acid;triethylsilane
CID 175349856
1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
CID 145030942
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
CID 141210356

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane (CID 142545368) is bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane is CC(C)OB(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The InChIKey is NYULYVMJIOPWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BF12O/c1-9(2)33-20(14-5-10(16(21,22)23)3-11(6-14)17(24,25)26)15-7-12(18(27,28)29)4-13(8-15)19(30,31)32/h3-9H,1-2H3.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane?
bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane has a molecular weight of 496.10 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane is sourced from PubChem (CID 142545368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).