(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide

C6H7BF3O2- — CID 167721004

IUPAC(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide
SMILESO=C(O)C12CC([B-](F)(F)F)(C1)C2
InChIInChI=1S/C6H7BF3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)/q-1
InChIKeyUGHLZURFHAADSS-UHFFFAOYSA-N
MW178.93 g/mol
LogP1.84
Rot. Bonds2

About (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide

(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide (PubChem CID 167721004) has the molecular formula C6H7BF3O2- and a molecular weight of 178.93 g/mol. Its IUPAC name is (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide.

Molecular Properties

Compound Name(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide
PubChem CID167721004
Molecular FormulaC6H7BF3O2-
Molecular Weight178.93 g/mol
Exact Mass179.05
IUPAC Name(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide
SMILESO=C(O)C12CC([B-](F)(F)F)(C1)C2
InChIInChI=1S/C6H7BF3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)/q-1
InChIKeyUGHLZURFHAADSS-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.93
LogP ≤ 51.84
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 (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide?
The IUPAC name of (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide (CID 167721004) is (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide.
What is the SMILES notation for (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide?
The canonical SMILES for (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide is O=C(O)C12CC([B-](F)(F)F)(C1)C2.
What is the InChIKey of (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide?
The InChIKey is UGHLZURFHAADSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)/q-1.
What are the key properties of (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide?
(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide has a molecular weight of 178.93 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide is sourced from PubChem (CID 167721004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).