1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H13F2NO2 — CID 5032744

IUPAC1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1cc(F)ccc1F)NCC2
InChIInChI=1S/C15H13F2NO2/c16-9-1-2-12(17)11(6-9)15-10-7-14(20)13(19)5-8(10)3-4-18-15/h1-2,5-7,15,18-20H,3-4H2
InChIKeyDKHDGOVFRFMZMR-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.61
Rot. Bonds1

About 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 5032744) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID5032744
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1cc(F)ccc1F)NCC2
InChIInChI=1S/C15H13F2NO2/c16-9-1-2-12(17)11(6-9)15-10-7-14(20)13(19)5-8(10)3-4-18-15/h1-2,5-7,15,18-20H,3-4H2
InChIKeyDKHDGOVFRFMZMR-UHFFFAOYSA-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'}

Analyze 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 686375
4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
CID 96962536
1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3939481
1-(2-amino-5-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10788933
1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10502104
(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 27108865
1-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543736
1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 20787389
1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3923460
1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3953203
(1R)-1-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 138690017
4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride
CID 90485988

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 5032744) is 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(c1cc(F)ccc1F)NCC2.
What is the InChIKey of 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is DKHDGOVFRFMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-9-1-2-12(17)11(6-9)15-10-7-14(20)13(19)5-8(10)3-4-18-15/h1-2,5-7,15,18-20H,3-4H2.
What are the key properties of 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(2,5-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 1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 5032744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).