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

C9H13F2N — CID 177231769

IUPAC3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine
SMILESC=C/C=C/CN1CC(C(F)F)C1
InChIInChI=1S/C9H13F2N/c1-2-3-4-5-12-6-8(7-12)9(10)11/h2-4,8-9H,1,5-7H2/b4-3+
InChIKeyYLAGVOSONSBDJY-ONEGZZNKSA-N
MW173.21 g/mol
LogP1.93
Rot. Bonds4

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

3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine (PubChem CID 177231769) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine
PubChem CID177231769
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine
SMILESC=C/C=C/CN1CC(C(F)F)C1
InChIInChI=1S/C9H13F2N/c1-2-3-4-5-12-6-8(7-12)9(10)11/h2-4,8-9H,1,5-7H2/b4-3+
InChIKeyYLAGVOSONSBDJY-ONEGZZNKSA-N
XLogP1.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine (CID 177231769) is 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine.
What is the SMILES notation for 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine?
The canonical SMILES for 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine is C=C/C=C/CN1CC(C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine?
The InChIKey is YLAGVOSONSBDJY-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13F2N/c1-2-3-4-5-12-6-8(7-12)9(10)11/h2-4,8-9H,1,5-7H2/b4-3+.
What are the key properties of 3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine?
3-(difluoromethyl)-1-[(2E)-penta-2,4-dienyl]azetidine has a molecular weight of 173.21 g/mol, XLogP of 1.93, 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 is sourced from PubChem (CID 177231769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).