4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine

C12H17F2NO — CID 143922304

IUPAC4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine
SMILESC=C(C)/C(=C\C(=C)N1CCOCC1)C(F)F
InChIInChI=1S/C12H17F2NO/c1-9(2)11(12(13)14)8-10(3)15-4-6-16-7-5-15/h8,12H,1,3-7H2,2H3/b11-8+
InChIKeyGXKJBHMUFQGWBF-DHZHZOJOSA-N
MW229.27 g/mol
LogP2.60
Rot. Bonds4

About 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine

4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine (PubChem CID 143922304) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine.

Molecular Properties

Compound Name4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine
PubChem CID143922304
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine
SMILESC=C(C)/C(=C\C(=C)N1CCOCC1)C(F)F
InChIInChI=1S/C12H17F2NO/c1-9(2)11(12(13)14)8-10(3)15-4-6-16-7-5-15/h8,12H,1,3-7H2,2H3/b11-8+
InChIKeyGXKJBHMUFQGWBF-DHZHZOJOSA-N
XLogP2.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine?
The IUPAC name of 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine (CID 143922304) is 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine.
What is the SMILES notation for 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine?
The canonical SMILES for 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine is C=C(C)/C(=C\C(=C)N1CCOCC1)C(F)F.
What is the InChIKey of 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine?
The InChIKey is GXKJBHMUFQGWBF-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-9(2)11(12(13)14)8-10(3)15-4-6-16-7-5-15/h8,12H,1,3-7H2,2H3/b11-8+.
What are the key properties of 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine?
4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine has a molecular weight of 229.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-(difluoromethyl)-5-methylhexa-1,3,5-trien-2-yl]morpholine is sourced from PubChem (CID 143922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).