(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate

C11H20BrCl4O4P — CID 141287691

IUPAC(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate
SMILESCC(C)(CBr)COP(=O)(OC(C)(Cl)CCl)OC(C)(Cl)CCl
InChIInChI=1S/C11H20BrCl4O4P/c1-9(2,5-12)8-18-21(17,19-10(3,15)6-13)20-11(4,16)7-14/h5-8H2,1-4H3
InChIKeyIDVVWPLZAKJMCZ-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.95
Rot. Bonds10

About (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate

(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate (PubChem CID 141287691) has the molecular formula C11H20BrCl4O4P and a molecular weight of 468.97 g/mol. Its IUPAC name is (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate.

Molecular Properties

Compound Name(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate
PubChem CID141287691
Molecular FormulaC11H20BrCl4O4P
Molecular Weight468.97 g/mol
Exact Mass465.90
IUPAC Name(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate
SMILESCC(C)(CBr)COP(=O)(OC(C)(Cl)CCl)OC(C)(Cl)CCl
InChIInChI=1S/C11H20BrCl4O4P/c1-9(2,5-12)8-18-21(17,19-10(3,15)6-13)20-11(4,16)7-14/h5-8H2,1-4H3
InChIKeyIDVVWPLZAKJMCZ-UHFFFAOYSA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
CID 518173
ethyl bis(1,1,2-trichloroethyl) phosphate
CID 139654084
[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
CID 11049713
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
CID 88822213
1,2-dichloro-2-(1,2-dichloropropan-2-yloxy)propane
CID 22292070
tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
CID 88821760
1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 54044411
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate
CID 87778288
tert-butyl chloromethyl methyl phosphate
CID 89409373
1,1,3-tribromo-1-[chloro-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 19956645
[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
CID 88805126

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate?
The IUPAC name of (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate (CID 141287691) is (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate.
What is the SMILES notation for (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate?
The canonical SMILES for (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate is CC(C)(CBr)COP(=O)(OC(C)(Cl)CCl)OC(C)(Cl)CCl.
What is the InChIKey of (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate?
The InChIKey is IDVVWPLZAKJMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrCl4O4P/c1-9(2,5-12)8-18-21(17,19-10(3,15)6-13)20-11(4,16)7-14/h5-8H2,1-4H3.
What are the key properties of (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate?
(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate has a molecular weight of 468.97 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate is sourced from PubChem (CID 141287691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).