4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol

C11H13BrF2O2 — CID 171891860

IUPAC4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
SMILESCc1c(C(O)C(O)CCBr)ccc(F)c1F
InChIInChI=1S/C11H13BrF2O2/c1-6-7(2-3-8(13)10(6)14)11(16)9(15)4-5-12/h2-3,9,11,15-16H,4-5H2,1H3
InChIKeyFOUFHKUPLUIMPW-UHFFFAOYSA-N
MW295.12 g/mol
LogP2.45
Rot. Bonds4

About 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol

4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol (PubChem CID 171891860) has the molecular formula C11H13BrF2O2 and a molecular weight of 295.12 g/mol. Its IUPAC name is 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
PubChem CID171891860
Molecular FormulaC11H13BrF2O2
Molecular Weight295.12 g/mol
Exact Mass294.01
IUPAC Name4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
SMILESCc1c(C(O)C(O)CCBr)ccc(F)c1F
InChIInChI=1S/C11H13BrF2O2/c1-6-7(2-3-8(13)10(6)14)11(16)9(15)4-5-12/h2-3,9,11,15-16H,4-5H2,1H3
InChIKeyFOUFHKUPLUIMPW-UHFFFAOYSA-N
XLogP2.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 52.45
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

4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
CID 171881103
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
CID 171892326
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
2-(3,4-difluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131032215
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol (CID 171891860) is 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol is Cc1c(C(O)C(O)CCBr)ccc(F)c1F.
What is the InChIKey of 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol?
The InChIKey is FOUFHKUPLUIMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O2/c1-6-7(2-3-8(13)10(6)14)11(16)9(15)4-5-12/h2-3,9,11,15-16H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol?
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol has a molecular weight of 295.12 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 171891860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).