1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol

C12H15BrF2O3 — CID 107140181

IUPAC1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol
SMILESCOc1ccc(CC(C)(O)C(F)(F)Br)cc1OC
InChIInChI=1S/C12H15BrF2O3/c1-11(16,12(13,14)15)7-8-4-5-9(17-2)10(6-8)18-3/h4-6,16H,7H2,1-3H3
InChIKeyNWQLNGDXXUNTLH-UHFFFAOYSA-N
MW325.15 g/mol
LogP2.98
Rot. Bonds5

About 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol

1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 107140181) has the molecular formula C12H15BrF2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol
PubChem CID107140181
Molecular FormulaC12H15BrF2O3
Molecular Weight325.15 g/mol
Exact Mass324.02
IUPAC Name1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol
SMILESCOc1ccc(CC(C)(O)C(F)(F)Br)cc1OC
InChIInChI=1S/C12H15BrF2O3/c1-11(16,12(13,14)15)7-8-4-5-9(17-2)10(6-8)18-3/h4-6,16H,7H2,1-3H3
InChIKeyNWQLNGDXXUNTLH-UHFFFAOYSA-N
XLogP2.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1,1,1-trifluoro-N,2-dimethylpropan-2-amine
CID 66205349
4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
CID 79366258
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
3-(3,4-dimethoxyphenyl)-N-ethyl-1,1,1-trifluoro-2-methylpropan-2-amine
CID 66204548
1-(3,4-dimethoxyphenyl)-5-methoxy-2-methylpentan-2-ol
CID 114852238
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9082453
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
2,3-dimethyl-1,4-bis(3,4,5-trimethoxyphenyl)butane-2,3-diol
CID 10939314
3-(aminomethyl)-4-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 66091190
1-amino-3-(3,4-dimethoxyphenyl)-2-phenylpropan-2-ol
CID 57223105
2-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)propan-2-ol
CID 114635965

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol (CID 107140181) is 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol is COc1ccc(CC(C)(O)C(F)(F)Br)cc1OC.
What is the InChIKey of 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is NWQLNGDXXUNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O3/c1-11(16,12(13,14)15)7-8-4-5-9(17-2)10(6-8)18-3/h4-6,16H,7H2,1-3H3.
What are the key properties of 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol?
1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 325.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 107140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).