2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone

C21H20BClF2O3 — CID 140831149

IUPAC2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone
SMILESCC1(C)OB(c2ccc3c(c2)C(F)(F)c2cc(C(=O)CCl)ccc2-3)OC1(C)C
InChIInChI=1S/C21H20BClF2O3/c1-19(2)20(3,4)28-22(27-19)13-6-8-15-14-7-5-12(18(26)11-23)9-16(14)21(24,25)17(15)10-13/h5-10H,11H2,1-4H3
InChIKeyUMGRLAHGQJILAT-UHFFFAOYSA-N
MW404.65 g/mol
LogP4.53
Rot. Bonds3

About 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone

2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone (PubChem CID 140831149) has the molecular formula C21H20BClF2O3 and a molecular weight of 404.65 g/mol. Its IUPAC name is 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone
PubChem CID140831149
Molecular FormulaC21H20BClF2O3
Molecular Weight404.65 g/mol
Exact Mass404.12
IUPAC Name2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone
SMILESCC1(C)OB(c2ccc3c(c2)C(F)(F)c2cc(C(=O)CCl)ccc2-3)OC1(C)C
InChIInChI=1S/C21H20BClF2O3/c1-19(2)20(3,4)28-22(27-19)13-6-8-15-14-7-5-12(18(26)11-23)9-16(14)21(24,25)17(15)10-13/h5-10H,11H2,1-4H3
InChIKeyUMGRLAHGQJILAT-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone (CID 140831149) is 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone is CC1(C)OB(c2ccc3c(c2)C(F)(F)c2cc(C(=O)CCl)ccc2-3)OC1(C)C.
What is the InChIKey of 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone?
The InChIKey is UMGRLAHGQJILAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BClF2O3/c1-19(2)20(3,4)28-22(27-19)13-6-8-15-14-7-5-12(18(26)11-23)9-16(14)21(24,25)17(15)10-13/h5-10H,11H2,1-4H3.
What are the key properties of 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone?
2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone has a molecular weight of 404.65 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone is sourced from PubChem (CID 140831149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).