4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine

C16H20F5NO — CID 89355237

IUPAC4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine
SMILESC#C/C=C(C)\C(C)=C(\CN1CCOCC1)CC(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F5NO/c1-4-5-12(2)13(3)14(10-15(17,18)16(19,20)21)11-22-6-8-23-9-7-22/h1,5H,6-11H2,2-3H3/b12-5-,14-13+
InChIKeySKWOOZRRRBVHIJ-CRYIGRSLSA-N
MW337.33 g/mol
LogP3.80
Rot. Bonds5

About 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine

4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine (PubChem CID 89355237) has the molecular formula C16H20F5NO and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine.

Molecular Properties

Compound Name4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine
PubChem CID89355237
Molecular FormulaC16H20F5NO
Molecular Weight337.33 g/mol
Exact Mass337.15
IUPAC Name4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine
SMILESC#C/C=C(C)\C(C)=C(\CN1CCOCC1)CC(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F5NO/c1-4-5-12(2)13(3)14(10-15(17,18)16(19,20)21)11-22-6-8-23-9-7-22/h1,5H,6-11H2,2-3H3/b12-5-,14-13+
InChIKeySKWOOZRRRBVHIJ-CRYIGRSLSA-N
XLogP3.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine?
The IUPAC name of 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine (CID 89355237) is 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine.
What is the SMILES notation for 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine?
The canonical SMILES for 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine is C#C/C=C(C)\C(C)=C(\CN1CCOCC1)CC(F)(F)C(F)(F)F.
What is the InChIKey of 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine?
The InChIKey is SKWOOZRRRBVHIJ-CRYIGRSLSA-N. The full InChI is InChI=1S/C16H20F5NO/c1-4-5-12(2)13(3)14(10-15(17,18)16(19,20)21)11-22-6-8-23-9-7-22/h1,5H,6-11H2,2-3H3/b12-5-,14-13+.
What are the key properties of 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine?
4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine has a molecular weight of 337.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-3,4-dimethyl-2-(2,2,3,3,3-pentafluoropropyl)hepta-2,4-dien-6-ynyl]morpholine is sourced from PubChem (CID 89355237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).