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

C19H17BF4N2O5 — CID 58079898

IUPAC6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(Oc2cc(F)c3c(c2)COB3O)nc1OCCOC(C)C
InChIInChI=1S/C19H17BF4N2O5/c1-10(2)28-4-5-29-18-17(25-3)13(19(22,23)24)8-15(26-18)31-12-6-11-9-30-20(27)16(11)14(21)7-12/h6-8,10,27H,4-5,9H2,1-2H3
InChIKeyKPPJPVMHINUXCE-UHFFFAOYSA-N
MW440.16 g/mol
LogP3.60
Rot. Bonds7

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

6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine (PubChem CID 58079898) 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]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine
PubChem CID58079898
Molecular FormulaC19H17BF4N2O5
Molecular Weight440.16 g/mol
Exact Mass440.12
IUPAC Name6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(Oc2cc(F)c3c(c2)COB3O)nc1OCCOC(C)C
InChIInChI=1S/C19H17BF4N2O5/c1-10(2)28-4-5-29-18-17(25-3)13(19(22,23)24)8-15(26-18)31-12-6-11-9-30-20(27)16(11)14(21)7-12/h6-8,10,27H,4-5,9H2,1-2H3
InChIKeyKPPJPVMHINUXCE-UHFFFAOYSA-N
XLogP3.60
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.16
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine?
The IUPAC name of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine (CID 58079898) is 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine is [C-]#[N+]c1c(C(F)(F)F)cc(Oc2cc(F)c3c(c2)COB3O)nc1OCCOC(C)C.
What is the InChIKey of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine?
The InChIKey is KPPJPVMHINUXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF4N2O5/c1-10(2)28-4-5-29-18-17(25-3)13(19(22,23)24)8-15(26-18)31-12-6-11-9-30-20(27)16(11)14(21)7-12/h6-8,10,27H,4-5,9H2,1-2H3.
What are the key properties of 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine?
6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine has a molecular weight of 440.16 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 58079898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).