6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H17BF4N2O5 — CID 66726475

IUPAC6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2cc(F)c3c(c2)COB3O)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H17BF4N2O5/c1-10(2)28-3-4-29-18-13(8-25)14(19(22,23)24)7-16(26-18)31-12-5-11-9-30-20(27)17(11)15(21)6-12/h5-7,10,27H,3-4,9H2,1-2H3
InChIKeyQGIYZEQKHLHJBA-UHFFFAOYSA-N
MW440.16 g/mol
LogP2.92
Rot. Bonds7

About 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 66726475) has the molecular formula C19H17BF4N2O5 and a molecular weight of 440.16 g/mol. Its IUPAC name is 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID66726475
Molecular FormulaC19H17BF4N2O5
Molecular Weight440.16 g/mol
Exact Mass440.12
IUPAC Name6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2cc(F)c3c(c2)COB3O)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H17BF4N2O5/c1-10(2)28-3-4-29-18-13(8-25)14(19(22,23)24)7-16(26-18)31-12-5-11-9-30-20(27)17(11)15(21)6-12/h5-7,10,27H,3-4,9H2,1-2H3
InChIKeyQGIYZEQKHLHJBA-UHFFFAOYSA-N
XLogP2.92
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 66726475) is 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)OCCOc1nc(Oc2cc(F)c3c(c2)COB3O)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QGIYZEQKHLHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF4N2O5/c1-10(2)28-3-4-29-18-13(8-25)14(19(22,23)24)7-16(26-18)31-12-5-11-9-30-20(27)17(11)15(21)6-12/h5-7,10,27H,3-4,9H2,1-2H3.
What are the key properties of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 440.16 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 66726475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).