CID 155618167

C13H15BF5O3 — CID 155618167

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H15BF5O3/c1-11(2,20)12(3,4)22-14-7-5-8(15)10(9(16)6-7)21-13(17,18)19/h5-6,20H,1-4H3
InChIKeyHGAJBLRRAKIEFM-UHFFFAOYSA-N
MW325.06 g/mol
LogP2.67
Rot. Bonds5

About CID 155618167

CID 155618167 (PubChem CID 155618167) has the molecular formula C13H15BF5O3 and a molecular weight of 325.06 g/mol.

Molecular Properties

Compound NameCID 155618167
PubChem CID155618167
Molecular FormulaC13H15BF5O3
Molecular Weight325.06 g/mol
Exact Mass325.10
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H15BF5O3/c1-11(2,20)12(3,4)22-14-7-5-8(15)10(9(16)6-7)21-13(17,18)19/h5-6,20H,1-4H3
InChIKeyHGAJBLRRAKIEFM-UHFFFAOYSA-N
XLogP2.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.06
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 155618167?
The IUPAC name of CID 155618167 (CID 155618167) is not available.
What is the SMILES notation for CID 155618167?
The canonical SMILES for CID 155618167 is CC(C)(O)C(C)(C)O[B]c1cc(F)c(OC(F)(F)F)c(F)c1.
What is the InChIKey of CID 155618167?
The InChIKey is HGAJBLRRAKIEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF5O3/c1-11(2,20)12(3,4)22-14-7-5-8(15)10(9(16)6-7)21-13(17,18)19/h5-6,20H,1-4H3.
What are the key properties of CID 155618167?
CID 155618167 has a molecular weight of 325.06 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155618167 is sourced from PubChem (CID 155618167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).