CID 123933845

C19H16BFNO3 — CID 123933845

IUPAC—
SMILESO=C[B]N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C19H16BFNO3/c21-18-4-2-1-3-17(18)14-7-5-13(6-8-14)9-16-10-15(11-23)19(25)22(16)20-12-24/h1-8,11-12,15-16H,9-10H2/t15?,16-/m1/s1
InChIKeyXUXOPALGFSGQLI-OEMAIJDKSA-N
MW336.15 g/mol
LogP2.26
Rot. Bonds6

About CID 123933845

CID 123933845 (PubChem CID 123933845) has the molecular formula C19H16BFNO3 and a molecular weight of 336.15 g/mol.

Molecular Properties

Compound NameCID 123933845
PubChem CID123933845
Molecular FormulaC19H16BFNO3
Molecular Weight336.15 g/mol
Exact Mass336.12
IUPAC Name—
SMILESO=C[B]N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C19H16BFNO3/c21-18-4-2-1-3-17(18)14-7-5-13(6-8-14)9-16-10-15(11-23)19(25)22(16)20-12-24/h1-8,11-12,15-16H,9-10H2/t15?,16-/m1/s1
InChIKeyXUXOPALGFSGQLI-OEMAIJDKSA-N
XLogP2.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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1,4-bis(2-fluorophenyl)benzene
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tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
CID 123146369
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
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CID 110230647
(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315
2-[3-[4-(2-fluorophenyl)phenyl]but-2-enyl]isoindole-1,3-dione
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(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
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Frequently Asked Questions

What is the IUPAC name of CID 123933845?
The IUPAC name of CID 123933845 (CID 123933845) is not available.
What is the SMILES notation for CID 123933845?
The canonical SMILES for CID 123933845 is O=C[B]N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of CID 123933845?
The InChIKey is XUXOPALGFSGQLI-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H16BFNO3/c21-18-4-2-1-3-17(18)14-7-5-13(6-8-14)9-16-10-15(11-23)19(25)22(16)20-12-24/h1-8,11-12,15-16H,9-10H2/t15?,16-/m1/s1.
What are the key properties of CID 123933845?
CID 123933845 has a molecular weight of 336.15 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123933845 is sourced from PubChem (CID 123933845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).