4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol

C11H14BrClO3 — CID 171891894

IUPAC4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
SMILESOCc1cc(Cl)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrClO3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5,10-11,14-16H,3-4,6H2
InChIKeyIZGSBWWKNWYTSR-UHFFFAOYSA-N
MW309.59 g/mol
LogP2.01
Rot. Bonds5

About 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol

4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol (PubChem CID 171891894) has the molecular formula C11H14BrClO3 and a molecular weight of 309.59 g/mol. Its IUPAC name is 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
PubChem CID171891894
Molecular FormulaC11H14BrClO3
Molecular Weight309.59 g/mol
Exact Mass307.98
IUPAC Name4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
SMILESOCc1cc(Cl)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrClO3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5,10-11,14-16H,3-4,6H2
InChIKeyIZGSBWWKNWYTSR-UHFFFAOYSA-N
XLogP2.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.59
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
4-bromo-1-[2-chloro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891914
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methanol
CID 142148919
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
CID 171892078
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol (CID 171891894) is 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol is OCc1cc(Cl)ccc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The InChIKey is IZGSBWWKNWYTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5,10-11,14-16H,3-4,6H2.
What are the key properties of 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol has a molecular weight of 309.59 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171891894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).