CID 175394574

C16H11BF5O2 — CID 175394574

IUPAC—
SMILESF[B]F.O=C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H11F3O2.BF2/c17-16(18,19)13-8-6-12(7-9-13)15(21)10-14(20)11-4-2-1-3-5-11;2-1-3/h1-9H,10H2;
InChIKeyYXLNEXPBTDPIBO-UHFFFAOYSA-N
MW341.06 g/mol
LogP4.62
Rot. Bonds4

About CID 175394574

CID 175394574 (PubChem CID 175394574) has the molecular formula C16H11BF5O2 and a molecular weight of 341.06 g/mol.

Molecular Properties

Compound NameCID 175394574
PubChem CID175394574
Molecular FormulaC16H11BF5O2
Molecular Weight341.06 g/mol
Exact Mass341.08
IUPAC Name—
SMILESF[B]F.O=C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H11F3O2.BF2/c17-16(18,19)13-8-6-12(7-9-13)15(21)10-14(20)11-4-2-1-3-5-11;2-1-3/h1-9H,10H2;
InChIKeyYXLNEXPBTDPIBO-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.06
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175394574?
The IUPAC name of CID 175394574 (CID 175394574) is not available.
What is the SMILES notation for CID 175394574?
The canonical SMILES for CID 175394574 is F[B]F.O=C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of CID 175394574?
The InChIKey is YXLNEXPBTDPIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2.BF2/c17-16(18,19)13-8-6-12(7-9-13)15(21)10-14(20)11-4-2-1-3-5-11;2-1-3/h1-9H,10H2;.
What are the key properties of CID 175394574?
CID 175394574 has a molecular weight of 341.06 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175394574 is sourced from PubChem (CID 175394574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).