3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine

C9H15F2N — CID 153217769

IUPAC3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine
SMILESCC(C)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C9H15F2N/c1-8(2)4-3-5-12-6-9(10,11)7-12/h3-4,8H,5-7H2,1-2H3/b4-3+
InChIKeyWNAWKPQAZKMVTN-ONEGZZNKSA-N
MW175.22 g/mol
LogP2.15
Rot. Bonds3

About 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine

3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine (PubChem CID 153217769) has the molecular formula C9H15F2N and a molecular weight of 175.22 g/mol. Its IUPAC name is 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine.

Molecular Properties

Compound Name3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine
PubChem CID153217769
Molecular FormulaC9H15F2N
Molecular Weight175.22 g/mol
Exact Mass175.12
IUPAC Name3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine
SMILESCC(C)/C=C/CN1CC(F)(F)C1
InChIInChI=1S/C9H15F2N/c1-8(2)4-3-5-12-6-9(10,11)7-12/h3-4,8H,5-7H2,1-2H3/b4-3+
InChIKeyWNAWKPQAZKMVTN-ONEGZZNKSA-N
XLogP2.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine?
The IUPAC name of 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine (CID 153217769) is 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine.
What is the SMILES notation for 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine?
The canonical SMILES for 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine is CC(C)/C=C/CN1CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine?
The InChIKey is WNAWKPQAZKMVTN-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15F2N/c1-8(2)4-3-5-12-6-9(10,11)7-12/h3-4,8H,5-7H2,1-2H3/b4-3+.
What are the key properties of 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine?
3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine has a molecular weight of 175.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine is sourced from PubChem (CID 153217769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).