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

C17H23ClFNO — CID 58950907

IUPAC5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3cc(F)c(Cl)cc3CC2(C)C)CC1
InChIInChI=1S/C17H23ClFNO/c1-16(2)10-11-8-14(18)15(19)9-13(11)17(16,21)12-4-6-20(3)7-5-12/h8-9,12,21H,4-7,10H2,1-3H3
InChIKeyNYQFCJQDSBYYEH-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.59
Rot. Bonds1

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

5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58950907) has the molecular formula C17H23ClFNO and a molecular weight of 311.83 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58950907
Molecular FormulaC17H23ClFNO
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC Name5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3cc(F)c(Cl)cc3CC2(C)C)CC1
InChIInChI=1S/C17H23ClFNO/c1-16(2)10-11-8-14(18)15(19)9-13(11)17(16,21)12-4-6-20(3)7-5-12/h8-9,12,21H,4-7,10H2,1-3H3
InChIKeyNYQFCJQDSBYYEH-UHFFFAOYSA-N
XLogP3.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58950907) is 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is CN1CCC(C2(O)c3cc(F)c(Cl)cc3CC2(C)C)CC1.
What is the InChIKey of 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is NYQFCJQDSBYYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO/c1-16(2)10-11-8-14(18)15(19)9-13(11)17(16,21)12-4-6-20(3)7-5-12/h8-9,12,21H,4-7,10H2,1-3H3.
What are the key properties of 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 311.83 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58950907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).