N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C22H19BFNO3 — CID 155562549

IUPACN-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H19BFNO3/c24-19-8-2-5-16(12-19)17-6-3-9-20(13-17)25-21(26)11-10-15-4-1-7-18-14-28-23(27)22(15)18/h1-9,12-13,27H,10-11,14H2,(H,25,26)
InChIKeyAFDIZNRQTVHBCP-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.28
Rot. Bonds5

About N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155562549) has the molecular formula C22H19BFNO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155562549
Molecular FormulaC22H19BFNO3
Molecular Weight375.21 g/mol
Exact Mass375.14
IUPAC NameN-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H19BFNO3/c24-19-8-2-5-16(12-19)17-6-3-9-20(13-17)25-21(26)11-10-15-4-1-7-18-14-28-23(27)22(15)18/h1-9,12-13,27H,10-11,14H2,(H,25,26)
InChIKeyAFDIZNRQTVHBCP-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
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 N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155562549) is N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is AFDIZNRQTVHBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BFNO3/c24-19-8-2-5-16(12-19)17-6-3-9-20(13-17)25-21(26)11-10-15-4-1-7-18-14-28-23(27)22(15)18/h1-9,12-13,27H,10-11,14H2,(H,25,26).
What are the key properties of N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 375.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155562549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).