CID 89181171

C17H17BF3NO5 — CID 89181171

IUPAC—
SMILES[B]C1OC(CC(COC(C)=O)OC(C)=O)=NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17BF3NO5/c1-9(23)25-8-13(26-10(2)24)7-14-22-15(16(18)27-14)11-3-5-12(6-4-11)17(19,20)21/h3-6,13,15-16H,7-8H2,1-2H3
InChIKeyWKKSTAGZVVNNAV-UHFFFAOYSA-N
MW383.13 g/mol
LogP2.55
Rot. Bonds6

About CID 89181171

CID 89181171 (PubChem CID 89181171) has the molecular formula C17H17BF3NO5 and a molecular weight of 383.13 g/mol.

Molecular Properties

Compound NameCID 89181171
PubChem CID89181171
Molecular FormulaC17H17BF3NO5
Molecular Weight383.13 g/mol
Exact Mass383.12
IUPAC Name—
SMILES[B]C1OC(CC(COC(C)=O)OC(C)=O)=NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17BF3NO5/c1-9(23)25-8-13(26-10(2)24)7-14-22-15(16(18)27-14)11-3-5-12(6-4-11)17(19,20)21/h3-6,13,15-16H,7-8H2,1-2H3
InChIKeyWKKSTAGZVVNNAV-UHFFFAOYSA-N
XLogP2.55
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 52.55
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 CID 89181171?
The IUPAC name of CID 89181171 (CID 89181171) is not available.
What is the SMILES notation for CID 89181171?
The canonical SMILES for CID 89181171 is [B]C1OC(CC(COC(C)=O)OC(C)=O)=NC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 89181171?
The InChIKey is WKKSTAGZVVNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF3NO5/c1-9(23)25-8-13(26-10(2)24)7-14-22-15(16(18)27-14)11-3-5-12(6-4-11)17(19,20)21/h3-6,13,15-16H,7-8H2,1-2H3.
What are the key properties of CID 89181171?
CID 89181171 has a molecular weight of 383.13 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89181171 is sourced from PubChem (CID 89181171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).