1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate

C8H6F8O3 — CID 166734215

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate
SMILESCCC(=O)C(F)(F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F8O3/c1-2-3(17)6(9,10)5(18)19-4(7(11,12)13)8(14,15)16/h4H,2H2,1H3
InChIKeyHNPNQLGSYJRKKL-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.64
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate (PubChem CID 166734215) has the molecular formula C8H6F8O3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate
PubChem CID166734215
Molecular FormulaC8H6F8O3
Molecular Weight302.12 g/mol
Exact Mass302.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate
SMILESCCC(=O)C(F)(F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F8O3/c1-2-3(17)6(9,10)5(18)19-4(7(11,12)13)8(14,15)16/h4H,2H2,1H3
InChIKeyHNPNQLGSYJRKKL-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate
CID 87171126
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2,2-difluoro-3-oxopentanoate
CID 154067927
2,2,3,3-tetrafluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutanoic acid
CID 155383254
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
1,1,1,3,3,3-hexafluoro-2-prop-1-en-2-yloxypropane
CID 147658691
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
2,2-difluoropentan-3-one
CID 23462566
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
CID 146607097
2-ethyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enoic acid
CID 102721459

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate (CID 166734215) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate is CCC(=O)C(F)(F)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate?
The InChIKey is HNPNQLGSYJRKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F8O3/c1-2-3(17)6(9,10)5(18)19-4(7(11,12)13)8(14,15)16/h4H,2H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate has a molecular weight of 302.12 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate is sourced from PubChem (CID 166734215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).