tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate

C13H15BrFNO2 — CID 130430877

IUPACtert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(F)ccc(Br)c2C1
InChIInChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-6-8-9(7-16)11(15)5-4-10(8)14/h4-5H,6-7H2,1-3H3
InChIKeyXBEFABARELUBRK-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.84
Rot. Bonds

About tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130430877) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID130430877
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Nametert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(F)ccc(Br)c2C1
InChIInChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-6-8-9(7-16)11(15)5-4-10(8)14/h4-5H,6-7H2,1-3H3
InChIKeyXBEFABARELUBRK-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
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
US10662159, Example 15
CID 138619174
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
Tert-butyl 5-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 154877047
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404977
Tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419919
Tert-butyl 2-(2-bromo-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419922
Tert-butyl 2-(3-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 130430877) is tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(F)ccc(Br)c2C1.
What is the InChIKey of tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is XBEFABARELUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-13(2,3)18-12(17)16-6-8-9(7-16)11(15)5-4-10(8)14/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-bromo-7-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 4-bromo-7-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130430877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).