(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol

C21H19F3O — CID 102340085

IUPAC(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCc1cc2c(cc1C)[C@H](O)[C@H](C#Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H19F3O/c1-13-11-17-8-7-16(20(25)19(17)12-14(13)2)6-3-15-4-9-18(10-5-15)21(22,23)24/h4-5,9-12,16,20,25H,7-8H2,1-2H3/t16-,20-/m1/s1
InChIKeyABYUHGOUPSXYOR-OXQOHEQNSA-N
MW344.38 g/mol
LogP4.97
Rot. Bonds

About (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol

(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 102340085) has the molecular formula C21H19F3O and a molecular weight of 344.38 g/mol. Its IUPAC name is (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID102340085
Molecular FormulaC21H19F3O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCc1cc2c(cc1C)[C@H](O)[C@H](C#Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H19F3O/c1-13-11-17-8-7-16(20(25)19(17)12-14(13)2)6-3-15-4-9-18(10-5-15)21(22,23)24/h4-5,9-12,16,20,25H,7-8H2,1-2H3/t16-,20-/m1/s1
InChIKeyABYUHGOUPSXYOR-OXQOHEQNSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 29415647
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
(2R)-N-[2-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
CID 143190840
(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol
CID 102340084
2-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 22104546
(5R,6R)-6-amino-2,3-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 124654482
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
[(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102448423
5-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-ol
CID 171432789
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
cyclobutyl-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102751758
[2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175568841

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol (CID 102340085) is (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol is Cc1cc2c(cc1C)[C@H](O)[C@H](C#Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is ABYUHGOUPSXYOR-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H19F3O/c1-13-11-17-8-7-16(20(25)19(17)12-14(13)2)6-3-15-4-9-18(10-5-15)21(22,23)24/h4-5,9-12,16,20,25H,7-8H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol?
(1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 344.38 g/mol, XLogP of 4.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-6,7-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 102340085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).