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

C13H17BrF3NO3 — CID 63900624

IUPAC3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCCOc1cc(CNC)cc(Br)c1OCC(O)C(F)(F)F
InChIInChI=1S/C13H17BrF3NO3/c1-3-20-10-5-8(6-18-2)4-9(14)12(10)21-7-11(19)13(15,16)17/h4-5,11,18-19H,3,6-7H2,1-2H3
InChIKeyFPNVXENVSKGQRX-UHFFFAOYSA-N
MW372.18 g/mol
LogP2.87
Rot. Bonds7

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

3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63900624) has the molecular formula C13H17BrF3NO3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63900624
Molecular FormulaC13H17BrF3NO3
Molecular Weight372.18 g/mol
Exact Mass371.03
IUPAC Name3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCCOc1cc(CNC)cc(Br)c1OCC(O)C(F)(F)F
InChIInChI=1S/C13H17BrF3NO3/c1-3-20-10-5-8(6-18-2)4-9(14)12(10)21-7-11(19)13(15,16)17/h4-5,11,18-19H,3,6-7H2,1-2H3
InChIKeyFPNVXENVSKGQRX-UHFFFAOYSA-N
XLogP2.87
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899805
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899803
4-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63892028
1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine
CID 60889104
3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
CID 82850862
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 43626905
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
CID 60922644
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63900624) is 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is CCOc1cc(CNC)cc(Br)c1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FPNVXENVSKGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO3/c1-3-20-10-5-8(6-18-2)4-9(14)12(10)21-7-11(19)13(15,16)17/h4-5,11,18-19H,3,6-7H2,1-2H3.
What are the key properties of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 372.18 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63900624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).