3-bromo-9,9-diethoxyfluorene

C17H17BrO2 — CID 139601404

IUPAC3-bromo-9,9-diethoxyfluorene
SMILESCCOC1(OCC)c2ccccc2-c2cc(Br)ccc21
InChIInChI=1S/C17H17BrO2/c1-3-19-17(20-4-2)15-8-6-5-7-13(15)14-11-12(18)9-10-16(14)17/h5-11H,3-4H2,1-2H3
InChIKeyNPEKQMDBJZGGBF-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.70
Rot. Bonds4

About 3-bromo-9,9-diethoxyfluorene

3-bromo-9,9-diethoxyfluorene (PubChem CID 139601404) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-9,9-diethoxyfluorene.

Molecular Properties

Compound Name3-bromo-9,9-diethoxyfluorene
PubChem CID139601404
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name3-bromo-9,9-diethoxyfluorene
SMILESCCOC1(OCC)c2ccccc2-c2cc(Br)ccc21
InChIInChI=1S/C17H17BrO2/c1-3-19-17(20-4-2)15-8-6-5-7-13(15)14-11-12(18)9-10-16(14)17/h5-11H,3-4H2,1-2H3
InChIKeyNPEKQMDBJZGGBF-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2,3-dihydro-1-(1-methylethoxy)-1H-indene
CID 47002601
2-(4-Bromophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 121332457
6-Bromo-5-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
CID 69199438
5-Bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
CID 69199578
2-(7-Bromo-9,9-difluorofluoren-2-yl)-2-methyl-1,3-dioxolane
CID 145082420
2-(7-Bromo-9,9-difluorofluoren-2-yl)-2,5,5-trimethyl-1,3-dioxane
CID 145082424
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene
CID 155181341
7-Bromo-2-fluoro-3,3-dimethoxy-4-methyl-1,2-dihydroindene
CID 166755331
5-bromo-1-[(3,4-difluorophenyl)methoxy]-2,3-dihydro-1H-indene
CID 176209519
4-bromo-7-fluoro-1-phenylmethoxy-2,3-dihydro-1H-indene
CID 176347122
4-Bromo-2-methyl-1-(methyloxy)-2,3-dihydro-1H-indene
CID 6422814
2',7'-Dibromospiro[1,3-dioxolane-2,9'-fluorene]
CID 69294899

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9,9-diethoxyfluorene?
The IUPAC name of 3-bromo-9,9-diethoxyfluorene (CID 139601404) is 3-bromo-9,9-diethoxyfluorene.
What is the SMILES notation for 3-bromo-9,9-diethoxyfluorene?
The canonical SMILES for 3-bromo-9,9-diethoxyfluorene is CCOC1(OCC)c2ccccc2-c2cc(Br)ccc21.
What is the InChIKey of 3-bromo-9,9-diethoxyfluorene?
The InChIKey is NPEKQMDBJZGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-3-19-17(20-4-2)15-8-6-5-7-13(15)14-11-12(18)9-10-16(14)17/h5-11H,3-4H2,1-2H3.
What are the key properties of 3-bromo-9,9-diethoxyfluorene?
3-bromo-9,9-diethoxyfluorene has a molecular weight of 333.23 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9,9-diethoxyfluorene is sourced from PubChem (CID 139601404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).