[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C13H13BF6N2O5 — CID 162084085

IUPAC[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESNCOc1cccc2c1B(O)OC2CN.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13BN2O3.C4F6O2/c11-4-8-6-2-1-3-7(14-5-12)9(6)10(13)15-8;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,8,13H,4-5,11-12H2;
InChIKeyZCSOOKLWWURZDQ-UHFFFAOYSA-N
MW402.06 g/mol
LogP-0.05
Rot. Bonds4

About [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 162084085) has the molecular formula C13H13BF6N2O5 and a molecular weight of 402.06 g/mol. Its IUPAC name is [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID162084085
Molecular FormulaC13H13BF6N2O5
Molecular Weight402.06 g/mol
Exact Mass402.08
IUPAC Name[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESNCOc1cccc2c1B(O)OC2CN.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13BN2O3.C4F6O2/c11-4-8-6-2-1-3-7(14-5-12)9(6)10(13)15-8;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,8,13H,4-5,11-12H2;
InChIKeyZCSOOKLWWURZDQ-UHFFFAOYSA-N
XLogP-0.05
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.06
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 162084085) is [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is NCOc1cccc2c1B(O)OC2CN.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ZCSOOKLWWURZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O3.C4F6O2/c11-4-8-6-2-1-3-7(14-5-12)9(6)10(13)15-8;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,8,13H,4-5,11-12H2;.
What are the key properties of [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 402.06 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 162084085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).