2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane

C20H18BrClF2O2 — CID 145082417

IUPAC2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(CCl)(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)OC1
InChIInChI=1S/C20H18BrClF2O2/c1-18(2)10-25-19(9-22,26-11-18)12-3-5-14-15-6-4-13(21)8-17(15)20(23,24)16(14)7-12/h3-8H,9-11H2,1-2H3
InChIKeyRXVWFUVEVBHGOU-UHFFFAOYSA-N
MW443.72 g/mol
LogP6.03
Rot. Bonds2

About 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane

2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane (PubChem CID 145082417) has the molecular formula C20H18BrClF2O2 and a molecular weight of 443.72 g/mol. Its IUPAC name is 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane
PubChem CID145082417
Molecular FormulaC20H18BrClF2O2
Molecular Weight443.72 g/mol
Exact Mass442.01
IUPAC Name2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(CCl)(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)OC1
InChIInChI=1S/C20H18BrClF2O2/c1-18(2)10-25-19(9-22,26-11-18)12-3-5-14-15-6-4-13(21)8-17(15)20(23,24)16(14)7-12/h3-8H,9-11H2,1-2H3
InChIKeyRXVWFUVEVBHGOU-UHFFFAOYSA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-Bromo-9,9-difluorofluoren-2-yl)-2-methyl-1,3-dioxolane
CID 145082420
2-(7-Bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-1,3-dioxolane
CID 145082421
2-(7-Bromo-9,9-difluorofluoren-2-yl)-2,5,5-trimethyl-1,3-dioxane
CID 145082424
2-bromo-7-(2-chloro-1,1-dimethoxyethyl)-9H-fluorene
CID 141480735
2-(7-bromo-9H-fluoren-2-yl)-2,5,5-trimethyl-1,3-dioxane
CID 145082418
2-(7-bromo-9H-fluoren-2-yl)-2-ethyl-5,5-dimethyl-1,3-dioxane
CID 145082422
2-(7-bromo-9H-fluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane
CID 145082427
2-(7-bromo-9H-fluoren-2-yl)-2-(chloromethyl)-1,3-dioxolane
CID 145082429

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane (CID 145082417) is 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane is CC1(C)COC(CCl)(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)OC1.
What is the InChIKey of 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane?
The InChIKey is RXVWFUVEVBHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClF2O2/c1-18(2)10-25-19(9-22,26-11-18)12-3-5-14-15-6-4-13(21)8-17(15)20(23,24)16(14)7-12/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane?
2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane has a molecular weight of 443.72 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9,9-difluorofluoren-2-yl)-2-(chloromethyl)-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 145082417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).