1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C13H10BrF6NO2 — CID 138619167

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C13H10BrF6NO2/c14-9-3-1-2-7-4-5-21(6-8(7)9)11(22)23-10(12(15,16)17)13(18,19)20/h1-3,10H,4-6H2
InChIKeySIIOBSPURGIYQS-UHFFFAOYSA-N
MW406.12 g/mol
LogP4.44
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138619167) 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 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138619167
Molecular FormulaC13H10BrF6NO2
Molecular Weight406.12 g/mol
Exact Mass404.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C13H10BrF6NO2/c14-9-3-1-2-7-4-5-21(6-8(7)9)11(22)23-10(12(15,16)17)13(18,19)20/h1-3,10H,4-6H2
InChIKeySIIOBSPURGIYQS-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138619167) is 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cccc(Br)c2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SIIOBSPURGIYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF6NO2/c14-9-3-1-2-7-4-5-21(6-8(7)9)11(22)23-10(12(15,16)17)13(18,19)20/h1-3,10H,4-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 406.12 g/mol, XLogP of 4.44, 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 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138619167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).