CID 136753316

C15H12BF5OP+ — CID 136753316

IUPAC—
SMILES[B][P+](C)(COCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C15H12BF5OP/c1-23(16,9-5-3-2-4-6-9)8-22-7-10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,7-8H2,1H3/q+1
InChIKeyVHRZNFNZQWYVTD-UHFFFAOYSA-N
MW345.04 g/mol
LogP3.91
Rot. Bonds5

About CID 136753316

CID 136753316 (PubChem CID 136753316) has the molecular formula C15H12BF5OP+ and a molecular weight of 345.04 g/mol.

Molecular Properties

Compound NameCID 136753316
PubChem CID136753316
Molecular FormulaC15H12BF5OP+
Molecular Weight345.04 g/mol
Exact Mass345.06
IUPAC Name—
SMILES[B][P+](C)(COCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C15H12BF5OP/c1-23(16,9-5-3-2-4-6-9)8-22-7-10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,7-8H2,1H3/q+1
InChIKeyVHRZNFNZQWYVTD-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.04
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136753316?
The IUPAC name of CID 136753316 (CID 136753316) is not available.
What is the SMILES notation for CID 136753316?
The canonical SMILES for CID 136753316 is [B][P+](C)(COCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of CID 136753316?
The InChIKey is VHRZNFNZQWYVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF5OP/c1-23(16,9-5-3-2-4-6-9)8-22-7-10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,7-8H2,1H3/q+1.
What are the key properties of CID 136753316?
CID 136753316 has a molecular weight of 345.04 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136753316 is sourced from PubChem (CID 136753316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).