3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

C11H13BrF3NO2 — CID 63901635

IUPAC3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCNCc1cc(Br)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO2/c1-16-5-7-4-8(12)2-3-9(7)18-6-10(17)11(13,14)15/h2-4,10,16-17H,5-6H2,1H3
InChIKeyNIQPLLVRMWLQJM-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.47
Rot. Bonds5

About 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63901635) has the molecular formula C11H13BrF3NO2 and a molecular weight of 328.13 g/mol. Its IUPAC name is 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63901635
Molecular FormulaC11H13BrF3NO2
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Name3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCNCc1cc(Br)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO2/c1-16-5-7-4-8(12)2-3-9(7)18-6-10(17)11(13,14)15/h2-4,10,16-17H,5-6H2,1H3
InChIKeyNIQPLLVRMWLQJM-UHFFFAOYSA-N
XLogP2.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899244
1,1,1-trifluoro-3-[2-fluoro-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 107686792
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
3-[4-bromo-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62325278
3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide
CID 63058356
3-[4-fluoro-2-(methylaminomethyl)phenoxy]propane-1,2-diol
CID 107695240
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106721991
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902473
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63901635) is 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is CNCc1cc(Br)ccc1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NIQPLLVRMWLQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2/c1-16-5-7-4-8(12)2-3-9(7)18-6-10(17)11(13,14)15/h2-4,10,16-17H,5-6H2,1H3.
What are the key properties of 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 328.13 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).