1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C12H17F6NO3 — CID 58855394

IUPAC1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCC(CN1CCOCC1)OC(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO3/c1-8(7-19-2-4-21-5-3-19)22-10(20)6-9(11(13,14)15)12(16,17)18/h8-9H,2-7H2,1H3
InChIKeyLFUHBXWQBYJDIU-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.38
Rot. Bonds5

About 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 58855394) has the molecular formula C12H17F6NO3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID58855394
Molecular FormulaC12H17F6NO3
Molecular Weight337.26 g/mol
Exact Mass337.11
IUPAC Name1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCC(CN1CCOCC1)OC(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO3/c1-8(7-19-2-4-21-5-3-19)22-10(20)6-9(11(13,14)15)12(16,17)18/h8-9H,2-7H2,1H3
InChIKeyLFUHBXWQBYJDIU-UHFFFAOYSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Morpholin-4-ylpropan-2-yl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 58855371
[1-Morpholin-4-yl-3-(2,2,3,3-tetrafluoropropoxy)propan-2-yl] 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58855381
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 58855384
2-Morpholin-4-ylethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58855410
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 58855442
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 58855443
1-Morpholin-4-ylpropan-2-yl 2,2,3,3-tetrafluoropropanoate
CID 58855475
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 58855477
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58855480
(1,1,1-Trifluoro-3-methylbutan-2-yl) 3-morpholin-4-ylpropanoate
CID 59013009
(1,1,1,2,2-Pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate
CID 59013011
1,1,1-Trifluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 59013017

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 58855394) is 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate is CC(CN1CCOCC1)OC(=O)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is LFUHBXWQBYJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO3/c1-8(7-19-2-4-21-5-3-19)22-10(20)6-9(11(13,14)15)12(16,17)18/h8-9H,2-7H2,1H3.
What are the key properties of 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 337.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylpropan-2-yl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 58855394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).