2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol

C16H16Br4O2 — CID 167556305

IUPAC2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol
SMILES[2H]C([2H])(Br)c1cccc(CBr)c1Br.[2H]C([2H])(O)c1cccc(CO)c1Br
InChIInChI=1S/C8H7Br3.C8H9BrO2/c9-4-6-2-1-3-7(5-10)8(6)11;9-8-6(4-10)2-1-3-7(8)5-11/h1-3H,4-5H2;1-3,10-11H,4-5H2/i2*4D2
InChIKeyDBDJWBCJNDSBHX-FIQAEMHGSA-N
MW563.94 g/mol
LogP5.67
Rot. Bonds4

About 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol

2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol (PubChem CID 167556305) has the molecular formula C16H16Br4O2 and a molecular weight of 563.94 g/mol. Its IUPAC name is 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol.

Molecular Properties

Compound Name2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol
PubChem CID167556305
Molecular FormulaC16H16Br4O2
Molecular Weight563.94 g/mol
Exact Mass559.81
IUPAC Name2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol
SMILES[2H]C([2H])(Br)c1cccc(CBr)c1Br.[2H]C([2H])(O)c1cccc(CO)c1Br
InChIInChI=1S/C8H7Br3.C8H9BrO2/c9-4-6-2-1-3-7(5-10)8(6)11;9-8-6(4-10)2-1-3-7(8)5-11/h1-3H,4-5H2;1-3,10-11H,4-5H2/i2*4D2
InChIKeyDBDJWBCJNDSBHX-FIQAEMHGSA-N
XLogP5.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.94
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene
CID 167556306
[2-bromo-3-(3-bromopropyl)phenyl]methanol
CID 118993748
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
(2-bromo-3-methoxyphenyl)methanol
CID 54103130
2-bromo-7-(bromomethyl)-1,3-benzoxazole
CID 118997386
1,5,9-tris(bromomethyl)triphenylene
CID 11071234
1-(bromomethyl)-2-[[2-(bromomethyl)phenyl]methyl]benzene
CID 11110991
(3-bromo-2-iodophenyl)methanol
CID 127256333
(2-bromo-3-propoxyphenyl)methanol
CID 118270127
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 130885352
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol?
The IUPAC name of 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol (CID 167556305) is 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol.
What is the SMILES notation for 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol?
The canonical SMILES for 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol is [2H]C([2H])(Br)c1cccc(CBr)c1Br.[2H]C([2H])(O)c1cccc(CO)c1Br.
What is the InChIKey of 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol?
The InChIKey is DBDJWBCJNDSBHX-FIQAEMHGSA-N. The full InChI is InChI=1S/C8H7Br3.C8H9BrO2/c9-4-6-2-1-3-7(5-10)8(6)11;9-8-6(4-10)2-1-3-7(8)5-11/h1-3H,4-5H2;1-3,10-11H,4-5H2/i2*4D2.
What are the key properties of 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol?
2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol has a molecular weight of 563.94 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene;[2-bromo-3-(hydroxymethyl)phenyl]-dideuteriomethanol is sourced from PubChem (CID 167556305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).