3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

C12H15BrF3NO3 — CID 63899805

IUPAC3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCNCc1cc(Br)c(OCC(O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C12H15BrF3NO3/c1-17-5-7-3-8(13)11(9(4-7)19-2)20-6-10(18)12(14,15)16/h3-4,10,17-18H,5-6H2,1-2H3
InChIKeyNIEGFORSYXTQDB-UHFFFAOYSA-N
MW358.15 g/mol
LogP2.48
Rot. Bonds6

About 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899805) has the molecular formula C12H15BrF3NO3 and a molecular weight of 358.15 g/mol. Its IUPAC name is 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63899805
Molecular FormulaC12H15BrF3NO3
Molecular Weight358.15 g/mol
Exact Mass357.02
IUPAC Name3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCNCc1cc(Br)c(OCC(O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C12H15BrF3NO3/c1-17-5-7-3-8(13)11(9(4-7)19-2)20-6-10(18)12(14,15)16/h3-4,10,17-18H,5-6H2,1-2H3
InChIKeyNIEGFORSYXTQDB-UHFFFAOYSA-N
XLogP2.48
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899803
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891811
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193
1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62309722

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63899805) is 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is CNCc1cc(Br)c(OCC(O)C(F)(F)F)c(OC)c1.
What is the InChIKey of 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NIEGFORSYXTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO3/c1-17-5-7-3-8(13)11(9(4-7)19-2)20-6-10(18)12(14,15)16/h3-4,10,17-18H,5-6H2,1-2H3.
What are the key properties of 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 358.15 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).