tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate

C21H20F5NO2 — CID 102189765

IUPACtert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(F)(F)F)c2ccccc2[C@@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H20F5NO2/c1-20(2,3)29-19(28)27-17(10-12-8-13(22)11-14(23)9-12)15-6-4-5-7-16(15)18(27)21(24,25)26/h4-9,11,17-18H,10H2,1-3H3/t17-,18-/m0/s1
InChIKeyJBFCIWGGKZZEJM-ROUUACIJSA-N
MW413.39 g/mol
LogP6.10
Rot. Bonds2

About tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 102189765) has the molecular formula C21H20F5NO2 and a molecular weight of 413.39 g/mol. Its IUPAC name is tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID102189765
Molecular FormulaC21H20F5NO2
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Nametert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(F)(F)F)c2ccccc2[C@@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H20F5NO2/c1-20(2,3)29-19(28)27-17(10-12-8-13(22)11-14(23)9-12)15-6-4-5-7-16(15)18(27)21(24,25)26/h4-9,11,17-18H,10H2,1-3H3/t17-,18-/m0/s1
InChIKeyJBFCIWGGKZZEJM-ROUUACIJSA-N
XLogP6.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

US10662159, Example 25
CID 138619196
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tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367
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CID 24776736
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tert-butyl (2R)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 91987669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate (CID 102189765) is tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(F)(F)F)c2ccccc2[C@@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JBFCIWGGKZZEJM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20F5NO2/c1-20(2,3)29-19(28)27-17(10-12-8-13(22)11-14(23)9-12)15-6-4-5-7-16(15)18(27)21(24,25)26/h4-9,11,17-18H,10H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 413.39 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 102189765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).