3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid

C20H18F2O4 — CID 121311774

IUPAC3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)C1c2ccccc2-c2ccccc21)C(F)(F)C(=O)O
InChIInChI=1S/C20H18F2O4/c1-11(2)17(20(21,22)19(24)25)26-18(23)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11,16-17H,1-2H3,(H,24,25)
InChIKeyQFIUQTJZNJONRZ-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.09
Rot. Bonds5

About 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid

3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid (PubChem CID 121311774) has the molecular formula C20H18F2O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid
PubChem CID121311774
Molecular FormulaC20H18F2O4
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)C1c2ccccc2-c2ccccc21)C(F)(F)C(=O)O
InChIInChI=1S/C20H18F2O4/c1-11(2)17(20(21,22)19(24)25)26-18(23)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11,16-17H,1-2H3,(H,24,25)
InChIKeyQFIUQTJZNJONRZ-UHFFFAOYSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid?
The IUPAC name of 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid (CID 121311774) is 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid.
What is the SMILES notation for 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid?
The canonical SMILES for 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid is CC(C)C(OC(=O)C1c2ccccc2-c2ccccc21)C(F)(F)C(=O)O.
What is the InChIKey of 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid?
The InChIKey is QFIUQTJZNJONRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O4/c1-11(2)17(20(21,22)19(24)25)26-18(23)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11,16-17H,1-2H3,(H,24,25).
What are the key properties of 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid?
3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid has a molecular weight of 360.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid is sourced from PubChem (CID 121311774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).