1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate

C6H5F7O2 — CID 154086915

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
SMILESCCC(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H2,1H3
InChIKeyDOJMTYTWLITYOH-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.73
Rot. Bonds2

About 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate

1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate (PubChem CID 154086915) has the molecular formula C6H5F7O2 and a molecular weight of 242.09 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
PubChem CID154086915
Molecular FormulaC6H5F7O2
Molecular Weight242.09 g/mol
Exact Mass242.02
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
SMILESCCC(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H2,1H3
InChIKeyDOJMTYTWLITYOH-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluorobutan-2-yl propanoate
CID 158975712
4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
CID 164746941
tert-butyl propanoate;hydrobromide
CID 172778720
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
propanoyl 2,2,3,3,3-pentafluoropropanoate
CID 22105194
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
1,1-dihydroxypropyl propanoate
CID 140990994
1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
CID 139293528
propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 87738153
propanoyl (113C)propanoate
CID 91179573
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
azane;1,1,2,2,3,3,3-heptafluoropropyl propaneperoxoate
CID 88759405

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate (CID 154086915) is 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate is CCC(=O)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate?
The InChIKey is DOJMTYTWLITYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H2,1H3.
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate?
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate has a molecular weight of 242.09 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate is sourced from PubChem (CID 154086915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).