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

C18H19BFNO6 — CID 66693368

IUPAC4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2c(OCCCOCc3ccccc3)ccc(F)c21
InChIInChI=1S/C18H19BFNO6/c20-14-7-8-15(18-17(14)16(11-21(23)24)27-19(18)22)26-10-4-9-25-12-13-5-2-1-3-6-13/h1-3,5-8,16,22H,4,9-12H2
InChIKeySLKZXBHXKMQLMP-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.85
Rot. Bonds9

About 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole

4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole (PubChem CID 66693368) has the molecular formula C18H19BFNO6 and a molecular weight of 375.16 g/mol. Its IUPAC name is 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
PubChem CID66693368
Molecular FormulaC18H19BFNO6
Molecular Weight375.16 g/mol
Exact Mass375.13
IUPAC Name4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2c(OCCCOCc3ccccc3)ccc(F)c21
InChIInChI=1S/C18H19BFNO6/c20-14-7-8-15(18-17(14)16(11-21(23)24)27-19(18)22)26-10-4-9-25-12-13-5-2-1-3-6-13/h1-3,5-8,16,22H,4,9-12H2
InChIKeySLKZXBHXKMQLMP-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 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
The IUPAC name of 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole (CID 66693368) is 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole.
What is the SMILES notation for 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
The canonical SMILES for 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole is O=[N+]([O-])CC1OB(O)c2c(OCCCOCc3ccccc3)ccc(F)c21.
What is the InChIKey of 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
The InChIKey is SLKZXBHXKMQLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFNO6/c20-14-7-8-15(18-17(14)16(11-21(23)24)27-19(18)22)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 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole?
4-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 4-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole is sourced from PubChem (CID 66693368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).