6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole

C18H19BFNO6 — CID 66692726

IUPAC6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2c1ccc(F)c2OCCCOCc1ccccc1
InChIInChI=1S/C18H19BFNO6/c20-15-8-7-14-16(11-21(23)24)27-19(22)17(14)18(15)26-10-4-9-25-12-13-5-2-1-3-6-13/h1-3,5-8,16,22H,4,9-12H2
InChIKeyKIXLIIGKMBEAGT-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.85
Rot. Bonds9

About 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole

6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole (PubChem CID 66692726) has the molecular formula C18H19BFNO6 and a molecular weight of 375.16 g/mol. Its IUPAC name is 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
PubChem CID66692726
Molecular FormulaC18H19BFNO6
Molecular Weight375.16 g/mol
Exact Mass375.13
IUPAC Name6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2c1ccc(F)c2OCCCOCc1ccccc1
InChIInChI=1S/C18H19BFNO6/c20-15-8-7-14-16(11-21(23)24)27-19(22)17(14)18(15)26-10-4-9-25-12-13-5-2-1-3-6-13/h1-3,5-8,16,22H,4,9-12H2
InChIKeyKIXLIIGKMBEAGT-UHFFFAOYSA-N
XLogP1.85
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
The IUPAC name of 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole (CID 66692726) is 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
The canonical SMILES for 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole is O=[N+]([O-])CC1OB(O)c2c1ccc(F)c2OCCCOCc1ccccc1.
What is the InChIKey of 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
The InChIKey is KIXLIIGKMBEAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFNO6/c20-15-8-7-14-16(11-21(23)24)27-19(22)17(14)18(15)26-10-4-9-25-12-13-5-2-1-3-6-13/h1-3,5-8,16,22H,4,9-12H2.
What are the key properties of 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole has a molecular weight of 375.16 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole is sourced from PubChem (CID 66692726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).