5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

C17H22Br2FNO — CID 58950968

IUPAC5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3c(cc(Br)c(F)c3Br)CC2(C)C)CC1
InChIInChI=1S/C17H22Br2FNO/c1-16(2)9-10-8-12(18)15(20)14(19)13(10)17(16,22)11-4-6-21(3)7-5-11/h8,11,22H,4-7,9H2,1-3H3
InChIKeyJTOOIFWYDAWGFU-UHFFFAOYSA-N
MW435.18 g/mol
LogP4.46
Rot. Bonds1

About 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58950968) has the molecular formula C17H22Br2FNO and a molecular weight of 435.18 g/mol. Its IUPAC name is 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58950968
Molecular FormulaC17H22Br2FNO
Molecular Weight435.18 g/mol
Exact Mass433.01
IUPAC Name5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3c(cc(Br)c(F)c3Br)CC2(C)C)CC1
InChIInChI=1S/C17H22Br2FNO/c1-16(2)9-10-8-12(18)15(20)14(19)13(10)17(16,22)11-4-6-21(3)7-5-11/h8,11,22H,4-7,9H2,1-3H3
InChIKeyJTOOIFWYDAWGFU-UHFFFAOYSA-N
XLogP4.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.18
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58950968) is 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is CN1CCC(C2(O)c3c(cc(Br)c(F)c3Br)CC2(C)C)CC1.
What is the InChIKey of 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is JTOOIFWYDAWGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2FNO/c1-16(2)9-10-8-12(18)15(20)14(19)13(10)17(16,22)11-4-6-21(3)7-5-11/h8,11,22H,4-7,9H2,1-3H3.
What are the key properties of 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 435.18 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58950968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).