3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid

C12H12ClF5O6 — CID 87950263

IUPAC3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid
SMILESCC(=O)C(Cl)(C(=O)CF)C(=O)CF.CC(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H7ClF2O3.C5H5F3O3/c1-4(11)7(8,5(12)2-9)6(13)3-10;1-2(4(10)11)3(9)5(6,7)8/h2-3H2,1H3;2H,1H3,(H,10,11)
InChIKeyHEZCMPPVCMWSEP-UHFFFAOYSA-N
MW382.67 g/mol
LogP1.47
Rot. Bonds7

About 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid

3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid (PubChem CID 87950263) has the molecular formula C12H12ClF5O6 and a molecular weight of 382.67 g/mol. Its IUPAC name is 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid
PubChem CID87950263
Molecular FormulaC12H12ClF5O6
Molecular Weight382.67 g/mol
Exact Mass382.02
IUPAC Name3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid
SMILESCC(=O)C(Cl)(C(=O)CF)C(=O)CF.CC(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H7ClF2O3.C5H5F3O3/c1-4(11)7(8,5(12)2-9)6(13)3-10;1-2(4(10)11)3(9)5(6,7)8/h2-3H2,1H3;2H,1H3,(H,10,11)
InChIKeyHEZCMPPVCMWSEP-UHFFFAOYSA-N
XLogP1.47
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid?
The IUPAC name of 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid (CID 87950263) is 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid is CC(=O)C(Cl)(C(=O)CF)C(=O)CF.CC(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid?
The InChIKey is HEZCMPPVCMWSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2O3.C5H5F3O3/c1-4(11)7(8,5(12)2-9)6(13)3-10;1-2(4(10)11)3(9)5(6,7)8/h2-3H2,1H3;2H,1H3,(H,10,11).
What are the key properties of 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid?
3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid has a molecular weight of 382.67 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-chloro-1,5-difluoropentane-2,4-dione;4,4,4-trifluoro-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 87950263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).