4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol

C11H14BrClO2 — CID 171891534

IUPAC4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc(CCl)c1
InChIInChI=1S/C11H14BrClO2/c12-5-4-10(14)11(15)9-3-1-2-8(6-9)7-13/h1-3,6,10-11,14-15H,4-5,7H2
InChIKeyCRBLUTXYPQEQMA-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.60
Rot. Bonds5

About 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol

4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol (PubChem CID 171891534) has the molecular formula C11H14BrClO2 and a molecular weight of 293.59 g/mol. Its IUPAC name is 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
PubChem CID171891534
Molecular FormulaC11H14BrClO2
Molecular Weight293.59 g/mol
Exact Mass291.99
IUPAC Name4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc(CCl)c1
InChIInChI=1S/C11H14BrClO2/c12-5-4-10(14)11(15)9-3-1-2-8(6-9)7-13/h1-3,6,10-11,14-15H,4-5,7H2
InChIKeyCRBLUTXYPQEQMA-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
4-bromo-1-[3-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892120
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171891979
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol (CID 171891534) is 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol is OC(CCBr)C(O)c1cccc(CCl)c1.
What is the InChIKey of 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol?
The InChIKey is CRBLUTXYPQEQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2/c12-5-4-10(14)11(15)9-3-1-2-8(6-9)7-13/h1-3,6,10-11,14-15H,4-5,7H2.
What are the key properties of 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol?
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol has a molecular weight of 293.59 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171891534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).