(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol

C21H15F3O3 — CID 102340084

IUPAC(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol
SMILESO[C@@H]1c2cc3c(cc2C=C[C@@H]1C#Cc1ccc(C(F)(F)F)cc1)OCCO3
InChIInChI=1S/C21H15F3O3/c22-21(23,24)16-7-2-13(3-8-16)1-4-14-5-6-15-11-18-19(27-10-9-26-18)12-17(15)20(14)25/h2-3,5-8,11-12,14,20,25H,9-10H2/t14-,20-/m0/s1
InChIKeyQBGAYMCVUODSGJ-XOBRGWDASA-N
MW372.34 g/mol
LogP4.20
Rot. Bonds

About (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol

(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol (PubChem CID 102340084) has the molecular formula C21H15F3O3 and a molecular weight of 372.34 g/mol. Its IUPAC name is (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol.

Molecular Properties

Compound Name(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol
PubChem CID102340084
Molecular FormulaC21H15F3O3
Molecular Weight372.34 g/mol
Exact Mass372.10
IUPAC Name(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol
SMILESO[C@@H]1c2cc3c(cc2C=C[C@@H]1C#Cc1ccc(C(F)(F)F)cc1)OCCO3
InChIInChI=1S/C21H15F3O3/c22-21(23,24)16-7-2-13(3-8-16)1-4-14-5-6-15-11-18-19(27-10-9-26-18)12-17(15)20(14)25/h2-3,5-8,11-12,14,20,25H,9-10H2/t14-,20-/m0/s1
InChIKeyQBGAYMCVUODSGJ-XOBRGWDASA-N
XLogP4.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
CID 154717761
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102340085
6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 70111228
4-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 89103867
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium
CID 158070652
7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol
CID 163771632
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68769341
(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1,2-dihydronaphthalen-1-ol
CID 101177740
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 33331887

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol?
The IUPAC name of (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol (CID 102340084) is (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol.
What is the SMILES notation for (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol?
The canonical SMILES for (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol is O[C@@H]1c2cc3c(cc2C=C[C@@H]1C#Cc1ccc(C(F)(F)F)cc1)OCCO3.
What is the InChIKey of (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol?
The InChIKey is QBGAYMCVUODSGJ-XOBRGWDASA-N. The full InChI is InChI=1S/C21H15F3O3/c22-21(23,24)16-7-2-13(3-8-16)1-4-14-5-6-15-11-18-19(27-10-9-26-18)12-17(15)20(14)25/h2-3,5-8,11-12,14,20,25H,9-10H2/t14-,20-/m0/s1.
What are the key properties of (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol?
(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol has a molecular weight of 372.34 g/mol, XLogP of 4.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol is sourced from PubChem (CID 102340084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).