3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

C17H23BrFNO — CID 141136634

IUPAC3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3cccc(F)c3C(Br)C2(C)C)CC1
InChIInChI=1S/C17H23BrFNO/c1-16(2)15(18)14-12(5-4-6-13(14)19)17(16,21)11-7-9-20(3)10-8-11/h4-6,11,15,21H,7-10H2,1-3H3
InChIKeySWQBVIHRLOBQKM-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.83
Rot. Bonds1

About 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 141136634) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID141136634
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC Name3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3cccc(F)c3C(Br)C2(C)C)CC1
InChIInChI=1S/C17H23BrFNO/c1-16(2)15(18)14-12(5-4-6-13(14)19)17(16,21)11-7-9-20(3)10-8-11/h4-6,11,15,21H,7-10H2,1-3H3
InChIKeySWQBVIHRLOBQKM-UHFFFAOYSA-N
XLogP3.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 141136634) is 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is CN1CCC(C2(O)c3cccc(F)c3C(Br)C2(C)C)CC1.
What is the InChIKey of 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is SWQBVIHRLOBQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-16(2)15(18)14-12(5-4-6-13(14)19)17(16,21)11-7-9-20(3)10-8-11/h4-6,11,15,21H,7-10H2,1-3H3.
What are the key properties of 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 356.28 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 141136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).