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

C14H17BrFNO2 — CID 146219582

IUPACtert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2cc(Br)c(F)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17BrFNO2/c1-8-10-6-11(15)12(16)5-9(10)7-17(8)13(18)19-14(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyYZSFCHWVAOMMIM-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.40
Rot. Bonds

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

tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146219582) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID146219582
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nametert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2cc(Br)c(F)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17BrFNO2/c1-8-10-6-11(15)12(16)5-9(10)7-17(8)13(18)19-14(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyYZSFCHWVAOMMIM-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.40
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 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
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258
Tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate (CID 146219582) is tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate is CC1c2cc(Br)c(F)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YZSFCHWVAOMMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-8-10-6-11(15)12(16)5-9(10)7-17(8)13(18)19-14(2,3)4/h5-6,8H,7H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-fluoro-1-methyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146219582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).