4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one

C14H26BrNO — CID 144989160

IUPAC4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one
SMILESCCC(C)(Br)CC(C)(C)C(=O)N1CC(C)(C)C1
InChIInChI=1S/C14H26BrNO/c1-7-14(6,15)8-13(4,5)11(17)16-9-12(2,3)10-16/h7-10H2,1-6H3
InChIKeyNXTRDOODANLPHT-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.83
Rot. Bonds4

About 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one

4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one (PubChem CID 144989160) has the molecular formula C14H26BrNO and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one.

Molecular Properties

Compound Name4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one
PubChem CID144989160
Molecular FormulaC14H26BrNO
Molecular Weight304.27 g/mol
Exact Mass303.12
IUPAC Name4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one
SMILESCCC(C)(Br)CC(C)(C)C(=O)N1CC(C)(C)C1
InChIInChI=1S/C14H26BrNO/c1-7-14(6,15)8-13(4,5)11(17)16-9-12(2,3)10-16/h7-10H2,1-6H3
InChIKeyNXTRDOODANLPHT-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one?
The IUPAC name of 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one (CID 144989160) is 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one.
What is the SMILES notation for 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one?
The canonical SMILES for 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one is CCC(C)(Br)CC(C)(C)C(=O)N1CC(C)(C)C1.
What is the InChIKey of 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one?
The InChIKey is NXTRDOODANLPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO/c1-7-14(6,15)8-13(4,5)11(17)16-9-12(2,3)10-16/h7-10H2,1-6H3.
What are the key properties of 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one?
4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one has a molecular weight of 304.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,3-dimethylazetidin-1-yl)-2,2,4-trimethylhexan-1-one is sourced from PubChem (CID 144989160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).