3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene

C13H23F2N — CID 177231768

IUPAC3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene
SMILESC=C.C=C/C=C/CN1CC(C(F)F)C1.CC
InChIInChI=1S/C9H13F2N.C2H6.C2H4/c1-2-3-4-5-12-6-8(7-12)9(10)11;2*1-2/h2-4,8-9H,1,5-7H2;1-2H3;1-2H2/b4-3+;;
InChIKeyDDMIPXBASPPELC-CZEFNJPISA-N
MW231.33 g/mol
LogP3.75
Rot. Bonds4

About 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene

3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene (PubChem CID 177231768) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene
PubChem CID177231768
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Name3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene
SMILESC=C.C=C/C=C/CN1CC(C(F)F)C1.CC
InChIInChI=1S/C9H13F2N.C2H6.C2H4/c1-2-3-4-5-12-6-8(7-12)9(10)11;2*1-2/h2-4,8-9H,1,5-7H2;1-2H3;1-2H2/b4-3+;;
InChIKeyDDMIPXBASPPELC-CZEFNJPISA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene?
The IUPAC name of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene (CID 177231768) is 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene.
What is the SMILES notation for 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene?
The canonical SMILES for 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene is C=C.C=C/C=C/CN1CC(C(F)F)C1.CC.
What is the InChIKey of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene?
The InChIKey is DDMIPXBASPPELC-CZEFNJPISA-N. The full InChI is InChI=1S/C9H13F2N.C2H6.C2H4/c1-2-3-4-5-12-6-8(7-12)9(10)11;2*1-2/h2-4,8-9H,1,5-7H2;1-2H3;1-2H2/b4-3+;;.
What are the key properties of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene?
3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene has a molecular weight of 231.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine;ethane;ethene is sourced from PubChem (CID 177231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).