[2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol

C14H13BClFN2O4 — CID 140707721

IUPAC[2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc(C(O)c2cc(B3OCCO3)c(F)cc2Cl)nn1
InChIInChI=1S/C14H13BClFN2O4/c1-21-13-3-2-12(18-19-13)14(20)8-6-9(11(17)7-10(8)16)15-22-4-5-23-15/h2-3,6-7,14,20H,4-5H2,1H3
InChIKeyYIWRRPBOAYCWOS-UHFFFAOYSA-N
MW338.53 g/mol
LogP1.10
Rot. Bonds4

About [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol

[2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol (PubChem CID 140707721) has the molecular formula C14H13BClFN2O4 and a molecular weight of 338.53 g/mol. Its IUPAC name is [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol.

Molecular Properties

Compound Name[2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
PubChem CID140707721
Molecular FormulaC14H13BClFN2O4
Molecular Weight338.53 g/mol
Exact Mass338.06
IUPAC Name[2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc(C(O)c2cc(B3OCCO3)c(F)cc2Cl)nn1
InChIInChI=1S/C14H13BClFN2O4/c1-21-13-3-2-12(18-19-13)14(20)8-6-9(11(17)7-10(8)16)15-22-4-5-23-15/h2-3,6-7,14,20H,4-5H2,1H3
InChIKeyYIWRRPBOAYCWOS-UHFFFAOYSA-N
XLogP1.10
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The IUPAC name of [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol (CID 140707721) is [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol.
What is the SMILES notation for [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The canonical SMILES for [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol is COc1ccc(C(O)c2cc(B3OCCO3)c(F)cc2Cl)nn1.
What is the InChIKey of [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The InChIKey is YIWRRPBOAYCWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClFN2O4/c1-21-13-3-2-12(18-19-13)14(20)8-6-9(11(17)7-10(8)16)15-22-4-5-23-15/h2-3,6-7,14,20H,4-5H2,1H3.
What are the key properties of [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
[2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol has a molecular weight of 338.53 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1,3,2-dioxaborolan-2-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol is sourced from PubChem (CID 140707721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).