3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine

C12H22FN — CID 155265373

IUPAC3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine
SMILESCCC(C)(C)C=C1CN(CCCF)C1
InChIInChI=1S/C12H22FN/c1-4-12(2,3)8-11-9-14(10-11)7-5-6-13/h8H,4-7,9-10H2,1-3H3
InChIKeyOROUJDPHKHSBIQ-UHFFFAOYSA-N
MW199.31 g/mol
LogP3.02
Rot. Bonds5

About 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine

3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine (PubChem CID 155265373) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine.

Molecular Properties

Compound Name3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine
PubChem CID155265373
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine
SMILESCCC(C)(C)C=C1CN(CCCF)C1
InChIInChI=1S/C12H22FN/c1-4-12(2,3)8-11-9-14(10-11)7-5-6-13/h8H,4-7,9-10H2,1-3H3
InChIKeyOROUJDPHKHSBIQ-UHFFFAOYSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 53.02
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-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine?
The IUPAC name of 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine (CID 155265373) is 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine.
What is the SMILES notation for 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine?
The canonical SMILES for 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine is CCC(C)(C)C=C1CN(CCCF)C1.
What is the InChIKey of 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine?
The InChIKey is OROUJDPHKHSBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN/c1-4-12(2,3)8-11-9-14(10-11)7-5-6-13/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine?
3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine has a molecular weight of 199.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutylidene)-1-(3-fluoropropyl)azetidine is sourced from PubChem (CID 155265373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).