tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate

C14H17F3INO2 — CID 146967305

IUPACtert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(I)C(C(F)(F)F)=CC2C1
InChIInChI=1S/C14H17F3INO2/c1-13(2,3)21-12(20)19-6-8-4-10(14(15,16)17)11(18)5-9(8)7-19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyALTBBJFTUUOITG-UHFFFAOYSA-N
MW415.19 g/mol
LogP4.29
Rot. Bonds

About tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate

tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 146967305) has the molecular formula C14H17F3INO2 and a molecular weight of 415.19 g/mol. Its IUPAC name is tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
PubChem CID146967305
Molecular FormulaC14H17F3INO2
Molecular Weight415.19 g/mol
Exact Mass415.03
IUPAC Nametert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(I)C(C(F)(F)F)=CC2C1
InChIInChI=1S/C14H17F3INO2/c1-13(2,3)21-12(20)19-6-8-4-10(14(15,16)17)11(18)5-9(8)7-19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyALTBBJFTUUOITG-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 138376500
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
CID 91175906
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate (CID 146967305) is tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=C(I)C(C(F)(F)F)=CC2C1.
What is the InChIKey of tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is ALTBBJFTUUOITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3INO2/c1-13(2,3)21-12(20)19-6-8-4-10(14(15,16)17)11(18)5-9(8)7-19/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 415.19 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 146967305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).