CID 87058750

C9H5BF6O — CID 87058750

IUPAC—
SMILES[B]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C9H5BF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
InChIKeyBTQTYWYZCBPFGM-UHFFFAOYSA-N
MW253.94 g/mol
LogP1.79
Rot. Bonds1

About CID 87058750

CID 87058750 (PubChem CID 87058750) has the molecular formula C9H5BF6O and a molecular weight of 253.94 g/mol.

Molecular Properties

Compound NameCID 87058750
PubChem CID87058750
Molecular FormulaC9H5BF6O
Molecular Weight253.94 g/mol
Exact Mass254.03
IUPAC Name—
SMILES[B]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C9H5BF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
InChIKeyBTQTYWYZCBPFGM-UHFFFAOYSA-N
XLogP1.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 87058750?
The IUPAC name of CID 87058750 (CID 87058750) is not available.
What is the SMILES notation for CID 87058750?
The canonical SMILES for CID 87058750 is [B]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of CID 87058750?
The InChIKey is BTQTYWYZCBPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H.
What are the key properties of CID 87058750?
CID 87058750 has a molecular weight of 253.94 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87058750 is sourced from PubChem (CID 87058750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).