[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C21H21F3O3 — CID 10384980

IUPAC[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC[C@@H](C)c2ccccc21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O3/c1-14-12-13-18(17-11-7-6-10-16(14)17)27-19(25)20(26-2,21(22,23)24)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/t14-,18+,20-/m1/s1
InChIKeyVGNUVNKNBAYRQZ-HEFCMCLBSA-N
MW378.39 g/mol
LogP5.27
Rot. Bonds4

About [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10384980) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10384980
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC[C@@H](C)c2ccccc21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O3/c1-14-12-13-18(17-11-7-6-10-16(14)17)27-19(25)20(26-2,21(22,23)24)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/t14-,18+,20-/m1/s1
InChIKeyVGNUVNKNBAYRQZ-HEFCMCLBSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 44575211
9,10-Phenanthrenediol, 9,10-dihydro-, 9,10-diacetate, (9S,10S)-
CID 6427274
2-[(2-Methylpropan-2-yl)oxy]-2-(2-phenylphenyl)acetic acid
CID 89943929
Ethoxy(naphthalen-1-yl)phenylacetic acid
CID 59208
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 127048448
2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177378684
2-Tert-butoxy-2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]acetic acid
CID 70874588
2-Tert-butoxy-2-[3-cyclopropyl-2-(4-fluorophenyl)-6-methyl-phenyl]acetic acid
CID 117779963
3,3,3-Trifluoro-2-methoxy-2-naphthalen-1-ylpropanoic acid
CID 153540745
(R)-((S)-2,6-Dimethylheptyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11653394
benzyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23659545

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10384980) is [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CC[C@@H](C)c2ccccc21)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VGNUVNKNBAYRQZ-HEFCMCLBSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-14-12-13-18(17-11-7-6-10-16(14)17)27-19(25)20(26-2,21(22,23)24)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/t14-,18+,20-/m1/s1.
What are the key properties of [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 378.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10384980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).