3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol

C13H14F3NO2 — CID 166892359

IUPAC3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
SMILESCNC(CO)C(F)(c1ccc2ccoc2c1)C(F)F
InChIInChI=1S/C13H14F3NO2/c1-17-11(7-18)13(16,12(14)15)9-3-2-8-4-5-19-10(8)6-9/h2-6,11-12,17-18H,7H2,1H3
InChIKeyYPZYLPUMUFWRLA-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.44
Rot. Bonds5

About 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol

3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol (PubChem CID 166892359) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
PubChem CID166892359
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
SMILESCNC(CO)C(F)(c1ccc2ccoc2c1)C(F)F
InChIInChI=1S/C13H14F3NO2/c1-17-11(7-18)13(16,12(14)15)9-3-2-8-4-5-19-10(8)6-9/h2-6,11-12,17-18H,7H2,1H3
InChIKeyYPZYLPUMUFWRLA-UHFFFAOYSA-N
XLogP2.44
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
CID 166892349
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615
3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
CID 166892730
3-(1-benzofuran-5-yl)-4,4,4-trifluoro-N,3-dimethylbutan-2-amine
CID 166892409
3-(1-benzofuran-5-yl)-3-fluoro-N-methylpentan-2-amine
CID 163640119
CID 168924235
CID 168924235
3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
CID 166892759
3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
CID 163660314
1-(1-benzofuran-6-yl)-N-methylpropan-2-amine;methanol
CID 168924242
1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
CID 175898313
3-(1-benzofuran-6-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 168924123

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol?
The IUPAC name of 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol (CID 166892359) is 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol.
What is the SMILES notation for 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol?
The canonical SMILES for 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol is CNC(CO)C(F)(c1ccc2ccoc2c1)C(F)F.
What is the InChIKey of 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol?
The InChIKey is YPZYLPUMUFWRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-17-11(7-18)13(16,12(14)15)9-3-2-8-4-5-19-10(8)6-9/h2-6,11-12,17-18H,7H2,1H3.
What are the key properties of 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol?
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol has a molecular weight of 273.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol is sourced from PubChem (CID 166892359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).