6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol

C20H22BrFN2O2 — CID 138734177

IUPAC6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol
SMILESCn1nc(-c2ccc(OCCCCCCO)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C20H22BrFN2O2/c1-24-19-12-14(21)6-8-17(19)20(23-24)16-9-7-15(13-18(16)22)26-11-5-3-2-4-10-25/h6-9,12-13,25H,2-5,10-11H2,1H3
InChIKeyDXGKUFBXVKWVPF-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.07
Rot. Bonds8

About 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol

6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol (PubChem CID 138734177) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol
PubChem CID138734177
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol
SMILESCn1nc(-c2ccc(OCCCCCCO)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C20H22BrFN2O2/c1-24-19-12-14(21)6-8-17(19)20(23-24)16-9-7-15(13-18(16)22)26-11-5-3-2-4-10-25/h6-9,12-13,25H,2-5,10-11H2,1H3
InChIKeyDXGKUFBXVKWVPF-UHFFFAOYSA-N
XLogP5.07
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol?
The IUPAC name of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol (CID 138734177) is 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol.
What is the SMILES notation for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol?
The canonical SMILES for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol is Cn1nc(-c2ccc(OCCCCCCO)cc2F)c2ccc(Br)cc21.
What is the InChIKey of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol?
The InChIKey is DXGKUFBXVKWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-24-19-12-14(21)6-8-17(19)20(23-24)16-9-7-15(13-18(16)22)26-11-5-3-2-4-10-25/h6-9,12-13,25H,2-5,10-11H2,1H3.
What are the key properties of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol?
6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol has a molecular weight of 421.31 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol is sourced from PubChem (CID 138734177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).