(2-chloro-4-hydroxyphenyl)-trifluoroboranuide

C6H4BClF3O- — CID 138109149

IUPAC(2-chloro-4-hydroxyphenyl)-trifluoroboranuide
SMILESOc1ccc([B-](F)(F)F)c(Cl)c1
InChIInChI=1S/C6H4BClF3O/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3,12H/q-1
InChIKeyIJHWCTHQOOSDND-UHFFFAOYSA-N
MW195.36 g/mol
LogP2.10
Rot. Bonds1

About (2-chloro-4-hydroxyphenyl)-trifluoroboranuide

(2-chloro-4-hydroxyphenyl)-trifluoroboranuide (PubChem CID 138109149) has the molecular formula C6H4BClF3O- and a molecular weight of 195.36 g/mol. Its IUPAC name is (2-chloro-4-hydroxyphenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(2-chloro-4-hydroxyphenyl)-trifluoroboranuide
PubChem CID138109149
Molecular FormulaC6H4BClF3O-
Molecular Weight195.36 g/mol
Exact Mass195.00
IUPAC Name(2-chloro-4-hydroxyphenyl)-trifluoroboranuide
SMILESOc1ccc([B-](F)(F)F)c(Cl)c1
InChIInChI=1S/C6H4BClF3O/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3,12H/q-1
InChIKeyIJHWCTHQOOSDND-UHFFFAOYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.36
LogP ≤ 52.10
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-chloro-4-hydroxyphenyl)-trifluoroboranuide?
The IUPAC name of (2-chloro-4-hydroxyphenyl)-trifluoroboranuide (CID 138109149) is (2-chloro-4-hydroxyphenyl)-trifluoroboranuide.
What is the SMILES notation for (2-chloro-4-hydroxyphenyl)-trifluoroboranuide?
The canonical SMILES for (2-chloro-4-hydroxyphenyl)-trifluoroboranuide is Oc1ccc([B-](F)(F)F)c(Cl)c1.
What is the InChIKey of (2-chloro-4-hydroxyphenyl)-trifluoroboranuide?
The InChIKey is IJHWCTHQOOSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BClF3O/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3,12H/q-1.
What are the key properties of (2-chloro-4-hydroxyphenyl)-trifluoroboranuide?
(2-chloro-4-hydroxyphenyl)-trifluoroboranuide has a molecular weight of 195.36 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-hydroxyphenyl)-trifluoroboranuide is sourced from PubChem (CID 138109149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).