2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate

C11H14F7NO3 — CID 59012970

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate
SMILESO=C(CCN1CCOCC1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c12-9(13,10(14,15)11(16,17)18)7-22-8(20)1-2-19-3-5-21-6-4-19/h1-7H2
InChIKeyIHRACCCJZFADSR-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.08
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate

2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate (PubChem CID 59012970) has the molecular formula C11H14F7NO3 and a molecular weight of 341.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate
PubChem CID59012970
Molecular FormulaC11H14F7NO3
Molecular Weight341.22 g/mol
Exact Mass341.09
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate
SMILESO=C(CCN1CCOCC1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c12-9(13,10(14,15)11(16,17)18)7-22-8(20)1-2-19-3-5-21-6-4-19/h1-7H2
InChIKeyIHRACCCJZFADSR-UHFFFAOYSA-N
XLogP2.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Morpholinepropanoic acid, methyl ester
CID 101373
4-Iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
CID 11114397
2-Morpholin-4-ylethyl 2,2,2-trifluoroacetate
CID 17857588
2-[Difluoro(morpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoic acid
CID 51063041
3-Morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde
CID 54081626
Morpholin-4-ylmethyl 2,2-difluoropropanoate
CID 58341547
4-Morpholin-4-ylbutyl 2,2-difluoropropanoate
CID 58341555
2-Morpholin-4-ylethyl 2,2-difluoropropanoate
CID 58341558
2-Morpholin-4-ylethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58855410
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 58855414
2-Morpholinoethyl 2,2-bis(trifluoromethyl)propionate
CID 58855417
2,2,3,3-Tetrafluoropropyl 3-morpholin-4-ylpropanoate
CID 58855425

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate (CID 59012970) is 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate is O=C(CCN1CCOCC1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate?
The InChIKey is IHRACCCJZFADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F7NO3/c12-9(13,10(14,15)11(16,17)18)7-22-8(20)1-2-19-3-5-21-6-4-19/h1-7H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate?
2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate has a molecular weight of 341.22 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 59012970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).