(2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid

C4H6BF3O3 — CID 175031839

IUPAC(2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid
SMILESCC1(OB(O)O)C(F)C1(F)F
InChIInChI=1S/C4H6BF3O3/c1-3(11-5(9)10)2(6)4(3,7)8/h2,9-10H,1H3
InChIKeyUSDBGMMSMZZMEH-UHFFFAOYSA-N
MW169.89 g/mol
LogP-0.28
Rot. Bonds2

About (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid

(2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid (PubChem CID 175031839) has the molecular formula C4H6BF3O3 and a molecular weight of 169.89 g/mol. Its IUPAC name is (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid.

Molecular Properties

Compound Name(2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid
PubChem CID175031839
Molecular FormulaC4H6BF3O3
Molecular Weight169.89 g/mol
Exact Mass170.04
IUPAC Name(2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid
SMILESCC1(OB(O)O)C(F)C1(F)F
InChIInChI=1S/C4H6BF3O3/c1-3(11-5(9)10)2(6)4(3,7)8/h2,9-10H,1H3
InChIKeyUSDBGMMSMZZMEH-UHFFFAOYSA-N
XLogP-0.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.89
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;dioxido-(2,2,3-trifluoro-1-methylcyclopropyl)oxyborane
CID 175031838
(1,2,2-trifluorocyclopropyl)oxyboronic acid
CID 66779979
1,1,2,2,3,3,4,5,5,6-decafluoro-4-methylcyclohexane
CID 58854942
1,1,2,2,3,3,4,4,5,6-decafluoro-5-methylcyclohexane
CID 154317052
cis-(3R,4R)-3-chloro-1,1,2,2,4-pentafluorocyclobutane
CID 96565592
(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate
CID 59480671
1,2,2,3,3,4-hexafluorocyclobutan-1-ol
CID 91449587
1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride
CID 162536529
(3,5-dimethylpyrazol-3-yl)oxyboronic acid
CID 70116375
chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
CID 172735014
2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol
CID 12600057
1,1,2,2,3,3,4,5,5,6-decafluorocyclohexane
CID 23233742

Frequently Asked Questions

What is the IUPAC name of (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid?
The IUPAC name of (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid (CID 175031839) is (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid.
What is the SMILES notation for (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid?
The canonical SMILES for (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid is CC1(OB(O)O)C(F)C1(F)F.
What is the InChIKey of (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid?
The InChIKey is USDBGMMSMZZMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BF3O3/c1-3(11-5(9)10)2(6)4(3,7)8/h2,9-10H,1H3.
What are the key properties of (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid?
(2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid has a molecular weight of 169.89 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3-trifluoro-1-methylcyclopropyl)oxyboronic acid is sourced from PubChem (CID 175031839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).