2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate

C10H3F8O3- — CID 167333701

IUPAC2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(Oc1ccc(F)c(F)c1)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F8O3/c11-5-2-1-4(3-6(5)12)21-7(19)8(20,9(13,14)15)10(16,17)18/h1-3H/q-1
InChIKeyAASAFXMXLXMUSC-UHFFFAOYSA-N
MW323.12 g/mol
LogP2.09
Rot. Bonds2

About 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate

2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate (PubChem CID 167333701) has the molecular formula C10H3F8O3- and a molecular weight of 323.12 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
PubChem CID167333701
Molecular FormulaC10H3F8O3-
Molecular Weight323.12 g/mol
Exact Mass323.00
IUPAC Name2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(Oc1ccc(F)c(F)c1)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F8O3/c11-5-2-1-4(3-6(5)12)21-7(19)8(20,9(13,14)15)10(16,17)18/h1-3H/q-1
InChIKeyAASAFXMXLXMUSC-UHFFFAOYSA-N
XLogP2.09
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The IUPAC name of 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate (CID 167333701) is 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate.
What is the SMILES notation for 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The canonical SMILES for 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate is O=C(Oc1ccc(F)c(F)c1)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The InChIKey is AASAFXMXLXMUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F8O3/c11-5-2-1-4(3-6(5)12)21-7(19)8(20,9(13,14)15)10(16,17)18/h1-3H/q-1.
What are the key properties of 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate has a molecular weight of 323.12 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate is sourced from PubChem (CID 167333701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).