1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate

C10H6F12O3 — CID 148734003

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate
SMILESCCC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F12O3/c1-2-3(23)6(9(17,18)19,10(20,21)22)5(24)25-4(7(11,12)13)8(14,15)16/h4H,2H2,1H3
InChIKeyOBNKQJCVXOUDTQ-UHFFFAOYSA-N
MW402.13 g/mol
LogP4.11
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate (PubChem CID 148734003) has the molecular formula C10H6F12O3 and a molecular weight of 402.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate
PubChem CID148734003
Molecular FormulaC10H6F12O3
Molecular Weight402.13 g/mol
Exact Mass402.01
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate
SMILESCCC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F12O3/c1-2-3(23)6(9(17,18)19,10(20,21)22)5(24)25-4(7(11,12)13)8(14,15)16/h4H,2H2,1H3
InChIKeyOBNKQJCVXOUDTQ-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.13
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate (CID 148734003) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate is CCC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate?
The InChIKey is OBNKQJCVXOUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F12O3/c1-2-3(23)6(9(17,18)19,10(20,21)22)5(24)25-4(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 3-oxo-2,2-bis(trifluoromethyl)pentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-oxo-2,2-bis(trifluoromethyl)pentanoate has a molecular weight of 402.13 g/mol, XLogP of 4.11, 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 3-oxo-2,2-bis(trifluoromethyl)pentanoate is sourced from PubChem (CID 148734003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).