3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol

C11H12BrF3O3 — CID 171860852

IUPAC3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3O3/c1-18-9-3-2-6(10(17)8(16)5-12)4-7(9)11(13,14)15/h2-4,8,10,16-17H,5H2,1H3
InChIKeyUJMHXIXAGOVVRB-UHFFFAOYSA-N
MW329.11 g/mol
LogP2.50
Rot. Bonds4

About 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol

3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 171860852) has the molecular formula C11H12BrF3O3 and a molecular weight of 329.11 g/mol. Its IUPAC name is 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID171860852
Molecular FormulaC11H12BrF3O3
Molecular Weight329.11 g/mol
Exact Mass327.99
IUPAC Name3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3O3/c1-18-9-3-2-6(10(17)8(16)5-12)4-7(9)11(13,14)15/h2-4,8,10,16-17H,5H2,1H3
InChIKeyUJMHXIXAGOVVRB-UHFFFAOYSA-N
XLogP2.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675
(1R)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 131503753
2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
CID 171860878
1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339948
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol (CID 171860852) is 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol is COc1ccc(C(O)C(O)CBr)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is UJMHXIXAGOVVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O3/c1-18-9-3-2-6(10(17)8(16)5-12)4-7(9)11(13,14)15/h2-4,8,10,16-17H,5H2,1H3.
What are the key properties of 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol?
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 329.11 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171860852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).