N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C16H15BFNO3 — CID 155526971

IUPACN-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1ccc(F)cc1
InChIInChI=1S/C16H15BFNO3/c18-13-5-7-14(8-6-13)19-15(20)9-4-11-2-1-3-12-10-22-17(21)16(11)12/h1-3,5-8,21H,4,9-10H2,(H,19,20)
InChIKeyFLNKNAUMMCMWJH-UHFFFAOYSA-N
MW299.11 g/mol
LogP1.61
Rot. Bonds4

About N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155526971) has the molecular formula C16H15BFNO3 and a molecular weight of 299.11 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155526971
Molecular FormulaC16H15BFNO3
Molecular Weight299.11 g/mol
Exact Mass299.11
IUPAC NameN-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1ccc(F)cc1
InChIInChI=1S/C16H15BFNO3/c18-13-5-7-14(8-6-13)19-15(20)9-4-11-2-1-3-12-10-22-17(21)16(11)12/h1-3,5-8,21H,4,9-10H2,(H,19,20)
InChIKeyFLNKNAUMMCMWJH-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 51.61
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-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155526971) is N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is FLNKNAUMMCMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BFNO3/c18-13-5-7-14(8-6-13)19-15(20)9-4-11-2-1-3-12-10-22-17(21)16(11)12/h1-3,5-8,21H,4,9-10H2,(H,19,20).
What are the key properties of N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 299.11 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155526971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).