(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid

C15H20F3NO5 — CID 138683118

IUPAC(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid
SMILESCC(C)N[C@H]1CCc2cc(O)c(O)cc2[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO3.C2HF3O2/c1-7(2)14-10-4-3-8-5-11(15)12(16)6-9(8)13(10)17;3-2(4,5)1(6)7/h5-7,10,13-17H,3-4H2,1-2H3;(H,6,7)/t10-,13-;/m0./s1
InChIKeyAXSRXQYPLNVJOP-VVBGOIRUSA-N
MW351.32 g/mol
LogP2.08
Rot. Bonds2

About (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid

(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid (PubChem CID 138683118) has the molecular formula C15H20F3NO5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid
PubChem CID138683118
Molecular FormulaC15H20F3NO5
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Name(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid
SMILESCC(C)N[C@H]1CCc2cc(O)c(O)cc2[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO3.C2HF3O2/c1-7(2)14-10-4-3-8-5-11(15)12(16)6-9(8)13(10)17;3-2(4,5)1(6)7/h5-7,10,13-17H,3-4H2,1-2H3;(H,6,7)/t10-,13-;/m0./s1
InChIKeyAXSRXQYPLNVJOP-VVBGOIRUSA-N
XLogP2.08
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid (CID 138683118) is (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid is CC(C)N[C@H]1CCc2cc(O)c(O)cc2[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid?
The InChIKey is AXSRXQYPLNVJOP-VVBGOIRUSA-N. The full InChI is InChI=1S/C13H19NO3.C2HF3O2/c1-7(2)14-10-4-3-8-5-11(15)12(16)6-9(8)13(10)17;3-2(4,5)1(6)7/h5-7,10,13-17H,3-4H2,1-2H3;(H,6,7)/t10-,13-;/m0./s1.
What are the key properties of (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid?
(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid has a molecular weight of 351.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138683118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).