1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C13H14BrF2NO2 — CID 138619212

IUPAC1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(CF)CF)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C13H14BrF2NO2/c14-12-3-1-2-9-8-17(5-4-11(9)12)13(18)19-10(6-15)7-16/h1-3,10H,4-8H2
InChIKeyMNSCKAVMZBTGFJ-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.25
Rot. Bonds3

About 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138619212) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138619212
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(CF)CF)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C13H14BrF2NO2/c14-12-3-1-2-9-8-17(5-4-11(9)12)13(18)19-10(6-15)7-16/h1-3,10H,4-8H2
InChIKeyMNSCKAVMZBTGFJ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619167
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120629648
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
2-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110457090
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119764964
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170835790

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138619212) is 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC(CF)CF)N1CCc2c(Br)cccc2C1.
What is the InChIKey of 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MNSCKAVMZBTGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c14-12-3-1-2-9-8-17(5-4-11(9)12)13(18)19-10(6-15)7-16/h1-3,10H,4-8H2.
What are the key properties of 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 334.16 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138619212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).