2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol

C10H3BF12O — CID 142651418

IUPAC2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol
SMILESOc1c(B(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H3BF12O/c12-7(13,14)3-1-4(8(15,16)17)6(24)5(2-3)11(9(18,19)20)10(21,22)23/h1-2,24H
InChIKeyHIEQPEXLIOPSHD-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.33
Rot. Bonds1

About 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol

2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol (PubChem CID 142651418) has the molecular formula C10H3BF12O and a molecular weight of 377.92 g/mol. Its IUPAC name is 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol
PubChem CID142651418
Molecular FormulaC10H3BF12O
Molecular Weight377.92 g/mol
Exact Mass378.01
IUPAC Name2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol
SMILESOc1c(B(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H3BF12O/c12-7(13,14)3-1-4(8(15,16)17)6(24)5(2-3)11(9(18,19)20)10(21,22)23/h1-2,24H
InChIKeyHIEQPEXLIOPSHD-UHFFFAOYSA-N
XLogP4.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol?
The IUPAC name of 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol (CID 142651418) is 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol.
What is the SMILES notation for 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol?
The canonical SMILES for 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol is Oc1c(B(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol?
The InChIKey is HIEQPEXLIOPSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BF12O/c12-7(13,14)3-1-4(8(15,16)17)6(24)5(2-3)11(9(18,19)20)10(21,22)23/h1-2,24H.
What are the key properties of 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol?
2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol has a molecular weight of 377.92 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol is sourced from PubChem (CID 142651418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).