4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol

C11H14BrFO2 — CID 171891545

IUPAC4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
SMILESCc1ccc(F)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H14BrFO2/c1-7-2-3-9(13)8(6-7)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5H2,1H3
InChIKeySLMPFLYFZXEIIN-UHFFFAOYSA-N
MW277.13 g/mol
LogP2.31
Rot. Bonds4

About 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol

4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol (PubChem CID 171891545) has the molecular formula C11H14BrFO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
PubChem CID171891545
Molecular FormulaC11H14BrFO2
Molecular Weight277.13 g/mol
Exact Mass276.02
IUPAC Name4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
SMILESCc1ccc(F)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H14BrFO2/c1-7-2-3-9(13)8(6-7)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5H2,1H3
InChIKeySLMPFLYFZXEIIN-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 52.31
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-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
CID 171892057
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanol
CID 62962605
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
CID 171892326
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol (CID 171891545) is 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol is Cc1ccc(F)c(C(O)C(O)CCBr)c1.
What is the InChIKey of 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol?
The InChIKey is SLMPFLYFZXEIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2/c1-7-2-3-9(13)8(6-7)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol?
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol has a molecular weight of 277.13 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 171891545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).