3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol

C10H12BrFO2 — CID 171859509

IUPAC3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CBr)ccc1F
InChIInChI=1S/C10H12BrFO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyYNKZLXUMXJUYTH-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.92
Rot. Bonds3

About 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol

3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol (PubChem CID 171859509) has the molecular formula C10H12BrFO2 and a molecular weight of 263.11 g/mol. Its IUPAC name is 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
PubChem CID171859509
Molecular FormulaC10H12BrFO2
Molecular Weight263.11 g/mol
Exact Mass262.00
IUPAC Name3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CBr)ccc1F
InChIInChI=1S/C10H12BrFO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyYNKZLXUMXJUYTH-UHFFFAOYSA-N
XLogP1.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.92
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-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
2-(aminomethyl)-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 65185897
3-amino-1-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)propan-1-ol
CID 65187891
4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
CID 82085666
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
CID 171859812
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
(1R)-2-chloro-1-(4-fluoro-3-methylphenyl)ethanol
CID 93182268
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol (CID 171859509) is 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol is Cc1cc(C(O)C(O)CBr)ccc1F.
What is the InChIKey of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol?
The InChIKey is YNKZLXUMXJUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3.
What are the key properties of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol?
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol has a molecular weight of 263.11 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 171859509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).