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

C17H22BrF2NO — CID 58950942

IUPAC4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3c(F)c(F)cc(Br)c3CC2(C)C)CC1
InChIInChI=1S/C17H22BrF2NO/c1-16(2)9-11-12(18)8-13(19)15(20)14(11)17(16,22)10-4-6-21(3)7-5-10/h8,10,22H,4-7,9H2,1-3H3
InChIKeyVAWIDTDWESDMOV-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.84
Rot. Bonds1

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

4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58950942) has the molecular formula C17H22BrF2NO and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58950942
Molecular FormulaC17H22BrF2NO
Molecular Weight374.27 g/mol
Exact Mass373.09
IUPAC Name4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILESCN1CCC(C2(O)c3c(F)c(F)cc(Br)c3CC2(C)C)CC1
InChIInChI=1S/C17H22BrF2NO/c1-16(2)9-11-12(18)8-13(19)15(20)14(11)17(16,22)10-4-6-21(3)7-5-10/h8,10,22H,4-7,9H2,1-3H3
InChIKeyVAWIDTDWESDMOV-UHFFFAOYSA-N
XLogP3.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol with MolForge

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Related Compounds

6-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 11559480
6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 11565356
7-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 11631765
7-bromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 11638985
8-Bromo-7-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3,4-dihydronaphthalen-1-ol
CID 58950902
4-bromo-6-fluoro-2,2,5-trimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950909
8-Bromo-5-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3,4-dihydronaphthalen-1-ol
CID 58950910
4-bromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950913
4,7-dibromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950923
4-bromo-6-fluoro-2,2,7-trimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950941
ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate
CID 58950948
6-bromo-4-fluoro-2,2,7-trimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950959

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58950942) is 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is CN1CCC(C2(O)c3c(F)c(F)cc(Br)c3CC2(C)C)CC1.
What is the InChIKey of 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is VAWIDTDWESDMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2NO/c1-16(2)9-11-12(18)8-13(19)15(20)14(11)17(16,22)10-4-6-21(3)7-5-10/h8,10,22H,4-7,9H2,1-3H3.
What are the key properties of 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 374.27 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58950942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).