tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H17BrFNO2 — CID 135179667

IUPACtert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)c(F)cc2C1
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-5-4-9-6-11(15)12(16)7-10(9)8-17/h6-7H,4-5,8H2,1-3H3
InChIKeyYPCRTYHUIZGGJZ-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.88
Rot. Bonds

About tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135179667) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135179667
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nametert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)c(F)cc2C1
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-5-4-9-6-11(15)12(16)7-10(9)8-17/h6-7H,4-5,8H2,1-3H3
InChIKeyYPCRTYHUIZGGJZ-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US10662159, Example 17
CID 138619080
US10662159, Example 16
CID 138619155
US10662159, Example 4
CID 138619167
US10662159, Example 18
CID 138619191
N-Boc-5-bromoisoindoline
CID 16102683
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
US10662159, Example 5
CID 138619212
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
1-(7-Bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 16750376
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184
tert-butyl 7-bromo-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate
CID 53397001
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]carbamate
CID 57813315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135179667) is tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Br)c(F)cc2C1.
What is the InChIKey of tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YPCRTYHUIZGGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-5-4-9-6-11(15)12(16)7-10(9)8-17/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-bromo-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.88, 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-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135179667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).