[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate

C14H19BF2O5S — CID 174985042

IUPAC[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
SMILESCCC(=O)Oc1sc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F
InChIInChI=1S/C14H19BF2O5S/c1-6-10(18)20-11-8(19-12(16)17)7-9(23-11)15-21-13(2,3)14(4,5)22-15/h7,12H,6H2,1-5H3
InChIKeyNNNLWAPCPHQTJG-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.96
Rot. Bonds5

About [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate

[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate (PubChem CID 174985042) has the molecular formula C14H19BF2O5S and a molecular weight of 348.18 g/mol. Its IUPAC name is [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate.

Molecular Properties

Compound Name[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
PubChem CID174985042
Molecular FormulaC14H19BF2O5S
Molecular Weight348.18 g/mol
Exact Mass348.10
IUPAC Name[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
SMILESCCC(=O)Oc1sc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F
InChIInChI=1S/C14H19BF2O5S/c1-6-10(18)20-11-8(19-12(16)17)7-9(23-11)15-21-13(2,3)14(4,5)22-15/h7,12H,6H2,1-5H3
InChIKeyNNNLWAPCPHQTJG-UHFFFAOYSA-N
XLogP2.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
The IUPAC name of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate (CID 174985042) is [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate.
What is the SMILES notation for [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
The canonical SMILES for [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate is CCC(=O)Oc1sc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F.
What is the InChIKey of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
The InChIKey is NNNLWAPCPHQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O5S/c1-6-10(18)20-11-8(19-12(16)17)7-9(23-11)15-21-13(2,3)14(4,5)22-15/h7,12H,6H2,1-5H3.
What are the key properties of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate has a molecular weight of 348.18 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate is sourced from PubChem (CID 174985042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).