(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

C15H17BF7NO7 — CID 56944555

IUPAC(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCOc1ccc(F)c2c1B(O)OC2CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15BFNO3.2C2HF3O2/c1-2-5-16-8-4-3-7(13)10-9(6-14)17-12(15)11(8)10;2*3-2(4,5)1(6)7/h3-4,9,15H,2,5-6,14H2,1H3;2*(H,6,7)
InChIKeyFWOOEDUSHQFTBA-UHFFFAOYSA-N
MW467.10 g/mol
LogP1.60
Rot. Bonds4

About (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 56944555) has the molecular formula C15H17BF7NO7 and a molecular weight of 467.10 g/mol. Its IUPAC name is (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID56944555
Molecular FormulaC15H17BF7NO7
Molecular Weight467.10 g/mol
Exact Mass467.10
IUPAC Name(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCOc1ccc(F)c2c1B(O)OC2CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15BFNO3.2C2HF3O2/c1-2-5-16-8-4-3-7(13)10-9(6-14)17-12(15)11(8)10;2*3-2(4,5)1(6)7/h3-4,9,15H,2,5-6,14H2,1H3;2*(H,6,7)
InChIKeyFWOOEDUSHQFTBA-UHFFFAOYSA-N
XLogP1.60
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.10
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 56944555) is (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is CCCOc1ccc(F)c2c1B(O)OC2CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FWOOEDUSHQFTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO3.2C2HF3O2/c1-2-5-16-8-4-3-7(13)10-9(6-14)17-12(15)11(8)10;2*3-2(4,5)1(6)7/h3-4,9,15H,2,5-6,14H2,1H3;2*(H,6,7).
What are the key properties of (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 467.10 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).