1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate

C13H10BrF6NO2 — CID 138619174

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2ccc(Br)cc2CN1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10BrF6NO2/c1-6-9-3-2-8(14)4-7(9)5-21(6)11(22)23-10(12(15,16)17)13(18,19)20/h2-4,6,10H,5H2,1H3
InChIKeyQQMFZNPPXNZIKG-UHFFFAOYSA-N
MW406.12 g/mol
LogP4.96
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619174) has the molecular formula C13H10BrF6NO2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619174
Molecular FormulaC13H10BrF6NO2
Molecular Weight406.12 g/mol
Exact Mass404.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2ccc(Br)cc2CN1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10BrF6NO2/c1-6-9-3-2-8(14)4-7(9)5-21(6)11(22)23-10(12(15,16)17)13(18,19)20/h2-4,6,10H,5H2,1H3
InChIKeyQQMFZNPPXNZIKG-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

US10662159, Example 17
CID 138619080
US10662159, Example 8
CID 138619137
US10662159, Example 18
CID 138619191
US10662159, Example 12
CID 138619211
N-Boc-5-bromoisoindoline
CID 16102683
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
CID 21220347
Tert-butyl 2-(3-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419945
1-Boc-2-(4-bromo-2-fluoro-phenyl)-pyrrolidine
CID 53419955
Tert-butyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419959
(5R)-3-(4-bromo-2-fluorobenzyl)-5-methyl-1,3-oxazolidin-2-one
CID 68813832
tert-butyl N-(5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 90827120

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate (CID 138619174) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate is CC1c2ccc(Br)cc2CN1C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QQMFZNPPXNZIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF6NO2/c1-6-9-3-2-8(14)4-7(9)5-21(6)11(22)23-10(12(15,16)17)13(18,19)20/h2-4,6,10H,5H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 406.12 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).