1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol

C11H12BrF3O3 — CID 105057029

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
SMILESCOc1cc(C(O)CC(F)(F)F)c(OC)cc1Br
InChIInChI=1S/C11H12BrF3O3/c1-17-9-4-7(12)10(18-2)3-6(9)8(16)5-11(13,14)15/h3-4,8,16H,5H2,1-2H3
InChIKeyIMFPTUIRRAWEEV-UHFFFAOYSA-N
MW329.11 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol

1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol (PubChem CID 105057029) has the molecular formula C11H12BrF3O3 and a molecular weight of 329.11 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
PubChem CID105057029
Molecular FormulaC11H12BrF3O3
Molecular Weight329.11 g/mol
Exact Mass327.99
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
SMILESCOc1cc(C(O)CC(F)(F)F)c(OC)cc1Br
InChIInChI=1S/C11H12BrF3O3/c1-17-9-4-7(12)10(18-2)3-6(9)8(16)5-11(13,14)15/h3-4,8,16H,5H2,1-2H3
InChIKeyIMFPTUIRRAWEEV-UHFFFAOYSA-N
XLogP3.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171198881
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312687
1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
CID 65432991
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81473324
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311975
1-(3-bromo-4-ethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 104661035

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol (CID 105057029) is 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol is COc1cc(C(O)CC(F)(F)F)c(OC)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is IMFPTUIRRAWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O3/c1-17-9-4-7(12)10(18-2)3-6(9)8(16)5-11(13,14)15/h3-4,8,16H,5H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol?
1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 329.11 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 105057029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).