1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane

C14H30BrP — CID 134993886

IUPAC1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane
SMILESCC1CCP(Br)(C(C)(C)C)(C(C)(C)C)CC1
InChIInChI=1S/C14H30BrP/c1-12-8-10-16(15,11-9-12,13(2,3)4)14(5,6)7/h12H,8-11H2,1-7H3
InChIKeyGLIKKCZVWBFWKU-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.88
Rot. Bonds

About 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane

1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane (PubChem CID 134993886) has the molecular formula C14H30BrP and a molecular weight of 309.27 g/mol. Its IUPAC name is 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane.

Molecular Properties

Compound Name1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane
PubChem CID134993886
Molecular FormulaC14H30BrP
Molecular Weight309.27 g/mol
Exact Mass308.13
IUPAC Name1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane
SMILESCC1CCP(Br)(C(C)(C)C)(C(C)(C)C)CC1
InChIInChI=1S/C14H30BrP/c1-12-8-10-16(15,11-9-12,13(2,3)4)14(5,6)7/h12H,8-11H2,1-7H3
InChIKeyGLIKKCZVWBFWKU-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane?
The IUPAC name of 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane (CID 134993886) is 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane.
What is the SMILES notation for 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane?
The canonical SMILES for 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane is CC1CCP(Br)(C(C)(C)C)(C(C)(C)C)CC1.
What is the InChIKey of 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane?
The InChIKey is GLIKKCZVWBFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30BrP/c1-12-8-10-16(15,11-9-12,13(2,3)4)14(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane?
1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane has a molecular weight of 309.27 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-ditert-butyl-4-methyl-1λ5-phosphinane is sourced from PubChem (CID 134993886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).