(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate

C13H20F5NO3 — CID 59013011

IUPAC(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCOCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-9(2)11(12(14,15)13(16,17)18)22-10(20)3-4-19-5-7-21-8-6-19/h9,11H,3-8H2,1-2H3
InChIKeyNSAIKYWFUKIKAQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.47
Rot. Bonds6

About (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate

(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate (PubChem CID 59013011) has the molecular formula C13H20F5NO3 and a molecular weight of 333.30 g/mol. Its IUPAC name is (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate
PubChem CID59013011
Molecular FormulaC13H20F5NO3
Molecular Weight333.30 g/mol
Exact Mass333.14
IUPAC Name(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCOCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-9(2)11(12(14,15)13(16,17)18)22-10(20)3-4-19-5-7-21-8-6-19/h9,11H,3-8H2,1-2H3
InChIKeyNSAIKYWFUKIKAQ-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.47
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

Methyl 3-(2,6-dimethylmorpholin-4-yl)-2-methylpropanoate
CID 294572
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 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58855394
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
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 58855506
(4,4,5,5,6,6,7,7,8,8,8-Undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate
CID 59012988
(1,1,1-Trifluoro-3-methylbutan-2-yl) 3-morpholin-4-ylpropanoate
CID 59013009
1,1,1-Trifluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 59013017
(1,1,1-Trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate
CID 59203961
(1,1,1,2,2-Pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate
CID 59203963

Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate?
The IUPAC name of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate (CID 59013011) is (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate.
What is the SMILES notation for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate?
The canonical SMILES for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate is CC(C)C(OC(=O)CCN1CCOCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate?
The InChIKey is NSAIKYWFUKIKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO3/c1-9(2)11(12(14,15)13(16,17)18)22-10(20)3-4-19-5-7-21-8-6-19/h9,11H,3-8H2,1-2H3.
What are the key properties of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate?
(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate has a molecular weight of 333.30 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 59013011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).