1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane

C7H12Br3O2P — CID 89203466

IUPAC1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane
SMILESCC(OCC(CBr)(CBr)CBr)P=O
InChIInChI=1S/C7H12Br3O2P/c1-6(13-11)12-5-7(2-8,3-9)4-10/h6H,2-5H2,1H3
InChIKeyKQTBNWGHBKPBEV-UHFFFAOYSA-N
MW398.86 g/mol
LogP3.81
Rot. Bonds7

About 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane

1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane (PubChem CID 89203466) has the molecular formula C7H12Br3O2P and a molecular weight of 398.86 g/mol. Its IUPAC name is 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane.

Molecular Properties

Compound Name1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane
PubChem CID89203466
Molecular FormulaC7H12Br3O2P
Molecular Weight398.86 g/mol
Exact Mass395.81
IUPAC Name1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane
SMILESCC(OCC(CBr)(CBr)CBr)P=O
InChIInChI=1S/C7H12Br3O2P/c1-6(13-11)12-5-7(2-8,3-9)4-10/h6H,2-5H2,1H3
InChIKeyKQTBNWGHBKPBEV-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
CID 171629069
1,3-dibromo-2-[[3-bromo-2,2-bis(bromomethyl)propoxy]methyl]-2-(bromomethyl)propane
CID 90472010
[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium
CID 172748719
4,4-bis(bromomethyl)-2,6-dimethylheptane
CID 79453294
[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
CID 171629073
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102
4-(bromomethyl)-4-(2-propan-2-yloxyethoxymethyl)heptane
CID 65006184
bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate
CID 88821455
2-bromo-1,1,1-triethoxypropane
CID 2779285
(2S)-2-bromo-1,1,1-triethoxypropane
CID 6932530
[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
CID 11049713

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane?
The IUPAC name of 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane (CID 89203466) is 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane.
What is the SMILES notation for 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane?
The canonical SMILES for 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane is CC(OCC(CBr)(CBr)CBr)P=O.
What is the InChIKey of 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane?
The InChIKey is KQTBNWGHBKPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br3O2P/c1-6(13-11)12-5-7(2-8,3-9)4-10/h6H,2-5H2,1H3.
What are the key properties of 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane?
1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane has a molecular weight of 398.86 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane is sourced from PubChem (CID 89203466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).