5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol

C11H14F3NO3 — CID 142839890

IUPAC5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol
SMILESCNCC(O)C1=CC=C(O)C(O)C=C1C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-15-5-10(18)6-2-3-8(16)9(17)4-7(6)11(12,13)14/h2-4,9-10,15-18H,5H2,1H3
InChIKeyKTIXRVHYOOIODW-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.80
Rot. Bonds3

About 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol

5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol (PubChem CID 142839890) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol.

Molecular Properties

Compound Name5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol
PubChem CID142839890
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol
SMILESCNCC(O)C1=CC=C(O)C(O)C=C1C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-15-5-10(18)6-2-3-8(16)9(17)4-7(6)11(12,13)14/h2-4,9-10,15-18H,5H2,1H3
InChIKeyKTIXRVHYOOIODW-UHFFFAOYSA-N
XLogP0.80
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol
CID 142839884
6-[1-Hydroxy-2-(methylamino)ethyl]cyclohepta-1,4,6-trien-1-ol
CID 177984380

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol?
The IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol (CID 142839890) is 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol.
What is the SMILES notation for 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol?
The canonical SMILES for 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol is CNCC(O)C1=CC=C(O)C(O)C=C1C(F)(F)F.
What is the InChIKey of 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol?
The InChIKey is KTIXRVHYOOIODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-15-5-10(18)6-2-3-8(16)9(17)4-7(6)11(12,13)14/h2-4,9-10,15-18H,5H2,1H3.
What are the key properties of 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol?
5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol has a molecular weight of 265.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(methylamino)ethyl]-6-(trifluoromethyl)cyclohepta-2,4,6-triene-1,2-diol is sourced from PubChem (CID 142839890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).