1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine

C13H24FN — CID 176760620

IUPAC1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine
SMILESCC(C)(C)/C=C/C1(F)CN(C(C)(C)C)C1
InChIInChI=1S/C13H24FN/c1-11(2,3)7-8-13(14)9-15(10-13)12(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyNCBGHAUJDHRHAR-BQYQJAHWSA-N
MW213.34 g/mol
LogP3.41
Rot. Bonds1

About 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine

1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine (PubChem CID 176760620) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine
PubChem CID176760620
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine
SMILESCC(C)(C)/C=C/C1(F)CN(C(C)(C)C)C1
InChIInChI=1S/C13H24FN/c1-11(2,3)7-8-13(14)9-15(10-13)12(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyNCBGHAUJDHRHAR-BQYQJAHWSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.41
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 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine?
The IUPAC name of 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine (CID 176760620) is 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine.
What is the SMILES notation for 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine?
The canonical SMILES for 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine is CC(C)(C)/C=C/C1(F)CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine?
The InChIKey is NCBGHAUJDHRHAR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24FN/c1-11(2,3)7-8-13(14)9-15(10-13)12(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+.
What are the key properties of 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine?
1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine has a molecular weight of 213.34 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-3-fluoroazetidine is sourced from PubChem (CID 176760620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).