(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H13F2NO2 — CID 686375

IUPAC(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)[C@@H](c1c(F)cccc1F)NCC2
InChIInChI=1S/C15H13F2NO2/c16-10-2-1-3-11(17)14(10)15-9-7-13(20)12(19)6-8(9)4-5-18-15/h1-3,6-7,15,18-20H,4-5H2/t15-/m0/s1
InChIKeyUVGQRNPTSHVVGZ-HNNXBMFYSA-N
MW277.27 g/mol
LogP2.61
Rot. Bonds1

About (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 686375) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID686375
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)[C@@H](c1c(F)cccc1F)NCC2
InChIInChI=1S/C15H13F2NO2/c16-10-2-1-3-11(17)14(10)15-9-7-13(20)12(19)6-8(9)4-5-18-15/h1-3,6-7,15,18-20H,4-5H2/t15-/m0/s1
InChIKeyUVGQRNPTSHVVGZ-HNNXBMFYSA-N
XLogP2.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 686375) is (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)[C@@H](c1c(F)cccc1F)NCC2.
What is the InChIKey of (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is UVGQRNPTSHVVGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-10-2-1-3-11(17)14(10)15-9-7-13(20)12(19)6-8(9)4-5-18-15/h1-3,6-7,15,18-20H,4-5H2/t15-/m0/s1.
What are the key properties of (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 277.27 g/mol, XLogP of 2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 686375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).