(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine

C12H16F3NO2 — CID 147067410

IUPAC(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)[C@H]1COCCN1
InChIInChI=1S/C12H16F3NO2/c1-3-10(18-12(13,14)15)5-4-9(2)11-8-17-7-6-16-11/h3-5,11,16H,2,6-8H2,1H3/b5-4-,10-3+/t11-/m1/s1
InChIKeyBEJNKCZIJBYAGA-FGSAAZCDSA-N
MW263.26 g/mol
LogP2.53
Rot. Bonds4

About (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine

(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine (PubChem CID 147067410) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine
PubChem CID147067410
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)[C@H]1COCCN1
InChIInChI=1S/C12H16F3NO2/c1-3-10(18-12(13,14)15)5-4-9(2)11-8-17-7-6-16-11/h3-5,11,16H,2,6-8H2,1H3/b5-4-,10-3+/t11-/m1/s1
InChIKeyBEJNKCZIJBYAGA-FGSAAZCDSA-N
XLogP2.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine?
The IUPAC name of (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine (CID 147067410) is (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine.
What is the SMILES notation for (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine?
The canonical SMILES for (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine is C=C(/C=C\C(=C/C)OC(F)(F)F)[C@H]1COCCN1.
What is the InChIKey of (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine?
The InChIKey is BEJNKCZIJBYAGA-FGSAAZCDSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-3-10(18-12(13,14)15)5-4-9(2)11-8-17-7-6-16-11/h3-5,11,16H,2,6-8H2,1H3/b5-4-,10-3+/t11-/m1/s1.
What are the key properties of (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine?
(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine has a molecular weight of 263.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine is sourced from PubChem (CID 147067410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).