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

C12H14BrF3O3 — CID 171892884

IUPAC4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCBr)ccc1C(F)(F)F
InChIInChI=1S/C12H14BrF3O3/c1-19-10-6-7(11(18)9(17)4-5-13)2-3-8(10)12(14,15)16/h2-3,6,9,11,17-18H,4-5H2,1H3
InChIKeyKHPSXBBZVSOBQS-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.89
Rot. Bonds5

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

4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171892884) has the molecular formula C12H14BrF3O3 and a molecular weight of 343.14 g/mol. Its IUPAC name is 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171892884
Molecular FormulaC12H14BrF3O3
Molecular Weight343.14 g/mol
Exact Mass342.01
IUPAC Name4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCBr)ccc1C(F)(F)F
InChIInChI=1S/C12H14BrF3O3/c1-19-10-6-7(11(18)9(17)4-5-13)2-3-8(10)12(14,15)16/h2-3,6,9,11,17-18H,4-5H2,1H3
InChIKeyKHPSXBBZVSOBQS-UHFFFAOYSA-N
XLogP2.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 52.89
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

4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860852
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
CID 171892306
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171892884) is 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol is COc1cc(C(O)C(O)CCBr)ccc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is KHPSXBBZVSOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O3/c1-19-10-6-7(11(18)9(17)4-5-13)2-3-8(10)12(14,15)16/h2-3,6,9,11,17-18H,4-5H2,1H3.
What are the key properties of 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 343.14 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).