CID 157052563

C15H11BF2IO2 — CID 157052563

IUPAC—
SMILESF[B]F.O=C(c1ccccc1)C(I)C(=O)c1ccccc1
InChIInChI=1S/C15H11IO2.BF2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12;2-1-3/h1-10,13H;
InChIKeyAAJMHQMOMOLIKY-UHFFFAOYSA-N
MW398.96 g/mol
LogP4.02
Rot. Bonds4

About CID 157052563

CID 157052563 (PubChem CID 157052563) has the molecular formula C15H11BF2IO2 and a molecular weight of 398.96 g/mol.

Molecular Properties

Compound NameCID 157052563
PubChem CID157052563
Molecular FormulaC15H11BF2IO2
Molecular Weight398.96 g/mol
Exact Mass398.99
IUPAC Name—
SMILESF[B]F.O=C(c1ccccc1)C(I)C(=O)c1ccccc1
InChIInChI=1S/C15H11IO2.BF2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12;2-1-3/h1-10,13H;
InChIKeyAAJMHQMOMOLIKY-UHFFFAOYSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one
CID 135045219
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
(2R,3R)-3-hydroxy-2-iodo-1,3-diphenylpropan-1-one
CID 11360131
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410
2-fluoro-3-hydroxy-1-phenylpropan-1-one
CID 45080752
3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid
CID 129046788
(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
CID 98590199
2-hydroxy-1,2-diphenylethanone
CID 159399559
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
magnesium;diphenylmethanone;hydride
CID 175114327
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113

Frequently Asked Questions

What is the IUPAC name of CID 157052563?
The IUPAC name of CID 157052563 (CID 157052563) is not available.
What is the SMILES notation for CID 157052563?
The canonical SMILES for CID 157052563 is F[B]F.O=C(c1ccccc1)C(I)C(=O)c1ccccc1.
What is the InChIKey of CID 157052563?
The InChIKey is AAJMHQMOMOLIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO2.BF2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12;2-1-3/h1-10,13H;.
What are the key properties of CID 157052563?
CID 157052563 has a molecular weight of 398.96 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157052563 is sourced from PubChem (CID 157052563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).