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

C17H22F3NO — CID 58951087

IUPAC5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3c(cc(F)c(F)c3F)CC2(C)C)CC1
InChIInChI=1S/C17H22F3NO/c1-16(2)9-10-8-12(18)14(19)15(20)13(10)17(16,22)11-4-6-21(3)7-5-11/h8,11,22H,4-7,9H2,1-3H3
InChIKeyGYEVVMYWTMZOFV-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.22
Rot. Bonds1

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

5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58951087) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58951087
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3c(cc(F)c(F)c3F)CC2(C)C)CC1
InChIInChI=1S/C17H22F3NO/c1-16(2)9-10-8-12(18)14(19)15(20)13(10)17(16,22)11-4-6-21(3)7-5-11/h8,11,22H,4-7,9H2,1-3H3
InChIKeyGYEVVMYWTMZOFV-UHFFFAOYSA-N
XLogP3.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.22
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 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58951087) is 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is CN1CCC(C2(O)c3c(cc(F)c(F)c3F)CC2(C)C)CC1.
What is the InChIKey of 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is GYEVVMYWTMZOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-16(2)9-10-8-12(18)14(19)15(20)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 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 313.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trifluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58951087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).