CID 167558814

C11H7BF6O4 — CID 167558814

IUPAC—
SMILES[B]Cc1ccccc1OC(C(=O)OO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BF6O4/c12-5-6-3-1-2-4-7(6)21-9(8(19)22-20,10(13,14)15)11(16,17)18/h1-4,20H,5H2
InChIKeyAPBMAQLJKUSZGK-UHFFFAOYSA-N
MW327.97 g/mol
LogP2.61
Rot. Bonds4

About CID 167558814

CID 167558814 (PubChem CID 167558814) has the molecular formula C11H7BF6O4 and a molecular weight of 327.97 g/mol.

Molecular Properties

Compound NameCID 167558814
PubChem CID167558814
Molecular FormulaC11H7BF6O4
Molecular Weight327.97 g/mol
Exact Mass328.03
IUPAC Name—
SMILES[B]Cc1ccccc1OC(C(=O)OO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BF6O4/c12-5-6-3-1-2-4-7(6)21-9(8(19)22-20,10(13,14)15)11(16,17)18/h1-4,20H,5H2
InChIKeyAPBMAQLJKUSZGK-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.97
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 167558814?
The IUPAC name of CID 167558814 (CID 167558814) is not available.
What is the SMILES notation for CID 167558814?
The canonical SMILES for CID 167558814 is [B]Cc1ccccc1OC(C(=O)OO)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of CID 167558814?
The InChIKey is APBMAQLJKUSZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BF6O4/c12-5-6-3-1-2-4-7(6)21-9(8(19)22-20,10(13,14)15)11(16,17)18/h1-4,20H,5H2.
What are the key properties of CID 167558814?
CID 167558814 has a molecular weight of 327.97 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167558814 is sourced from PubChem (CID 167558814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).