tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate

C13H15BrFNO2 — CID 118482056

IUPACtert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(F)c(Br)cc2C1
InChIInChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-6-8-4-10(14)11(15)5-9(8)7-16/h4-5H,6-7H2,1-3H3
InChIKeyGFFBQZZQUMNLSI-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.84
Rot. Bonds

About tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 118482056) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID118482056
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Nametert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(F)c(Br)cc2C1
InChIInChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-6-8-4-10(14)11(15)5-9(8)7-16/h4-5H,6-7H2,1-3H3
InChIKeyGFFBQZZQUMNLSI-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US10662159, Example 8
CID 138619137
US10662159, Example 12
CID 138619211
N-Boc-5-bromoisoindoline
CID 16102683
US10662159, Example 15
CID 138619174
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
tert-butyl 7-bromo-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate
CID 53397001
Tert-butyl 6-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 135179667
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258
Tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419919
Tert-butyl 2-(2-bromo-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 118482056) is tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(F)c(Br)cc2C1.
What is the InChIKey of tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is GFFBQZZQUMNLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-6-8-4-10(14)11(15)5-9(8)7-16/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-6-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 118482056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).