4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide

C15H14BF3N2O2 — CID 175434607

IUPAC4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2OB(O)C3=C(C(F)(F)F)C=CCC32)cc1
InChIInChI=1S/C15H14BF3N2O2/c17-15(18,19)11-3-1-2-10-12(11)16(22)23-13(10)8-4-6-9(7-5-8)14(20)21/h1,3-7,10,13,22H,2H2,(H3,20,21)
InChIKeyYOGMPYBGOZXVGH-UHFFFAOYSA-N
MW322.10 g/mol
LogP2.50
Rot. Bonds2

About 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide

4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide (PubChem CID 175434607) has the molecular formula C15H14BF3N2O2 and a molecular weight of 322.10 g/mol. Its IUPAC name is 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide
PubChem CID175434607
Molecular FormulaC15H14BF3N2O2
Molecular Weight322.10 g/mol
Exact Mass322.11
IUPAC Name4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2OB(O)C3=C(C(F)(F)F)C=CCC32)cc1
InChIInChI=1S/C15H14BF3N2O2/c17-15(18,19)11-3-1-2-10-12(11)16(22)23-13(10)8-4-6-9(7-5-8)14(20)21/h1,3-7,10,13,22H,2H2,(H3,20,21)
InChIKeyYOGMPYBGOZXVGH-UHFFFAOYSA-N
XLogP2.50
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide (CID 175434607) is 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2OB(O)C3=C(C(F)(F)F)C=CCC32)cc1.
What is the InChIKey of 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide?
The InChIKey is YOGMPYBGOZXVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BF3N2O2/c17-15(18,19)11-3-1-2-10-12(11)16(22)23-13(10)8-4-6-9(7-5-8)14(20)21/h1,3-7,10,13,22H,2H2,(H3,20,21).
What are the key properties of 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide?
4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide has a molecular weight of 322.10 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 175434607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).