4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine

C18H20F17N2O4P — CID 3077214

IUPAC4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILESO=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2
InChIKeyHAEOSTPXSODLJY-UHFFFAOYSA-N
MW682.31 g/mol
LogP6.18
Rot. Bonds12

About 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine

4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine (PubChem CID 3077214) has the molecular formula C18H20F17N2O4P and a molecular weight of 682.31 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine.

Molecular Properties

Compound Name4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine
PubChem CID3077214
Molecular FormulaC18H20F17N2O4P
Molecular Weight682.31 g/mol
Exact Mass682.09
IUPAC Name4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILESO=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2
InChIKeyHAEOSTPXSODLJY-UHFFFAOYSA-N
XLogP6.18
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.31
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine?
The IUPAC name of 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine (CID 3077214) is 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine.
What is the SMILES notation for 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine?
The canonical SMILES for 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine is O=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine?
The InChIKey is HAEOSTPXSODLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2.
What are the key properties of 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine?
4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine has a molecular weight of 682.31 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine is sourced from PubChem (CID 3077214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).