[4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid

C15H13BF3NO3 — CID 123534983

IUPAC[4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid
SMILESO=C(NC(c1ccccc1)C(F)F)c1ccc(B(O)O)cc1F
InChIInChI=1S/C15H13BF3NO3/c17-12-8-10(16(22)23)6-7-11(12)15(21)20-13(14(18)19)9-4-2-1-3-5-9/h1-8,13-14,22-23H,(H,20,21)
InChIKeyPNENETKVSMVROS-UHFFFAOYSA-N
MW323.08 g/mol
LogP1.24
Rot. Bonds5

About [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid

[4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid (PubChem CID 123534983) has the molecular formula C15H13BF3NO3 and a molecular weight of 323.08 g/mol. Its IUPAC name is [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid
PubChem CID123534983
Molecular FormulaC15H13BF3NO3
Molecular Weight323.08 g/mol
Exact Mass323.09
IUPAC Name[4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid
SMILESO=C(NC(c1ccccc1)C(F)F)c1ccc(B(O)O)cc1F
InChIInChI=1S/C15H13BF3NO3/c17-12-8-10(16(22)23)6-7-11(12)15(21)20-13(14(18)19)9-4-2-1-3-5-9/h1-8,13-14,22-23H,(H,20,21)
InChIKeyPNENETKVSMVROS-UHFFFAOYSA-N
XLogP1.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.08
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid (CID 123534983) is [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid is O=C(NC(c1ccccc1)C(F)F)c1ccc(B(O)O)cc1F.
What is the InChIKey of [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid?
The InChIKey is PNENETKVSMVROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BF3NO3/c17-12-8-10(16(22)23)6-7-11(12)15(21)20-13(14(18)19)9-4-2-1-3-5-9/h1-8,13-14,22-23H,(H,20,21).
What are the key properties of [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid?
[4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid has a molecular weight of 323.08 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-difluoro-1-phenylethyl)carbamoyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 123534983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).