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

C13H11F6NO2 — CID 138619077

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C13H11F6NO2/c14-12(15,16)10(13(17,18)19)22-11(21)20-6-5-8-3-1-2-4-9(8)7-20/h1-4,10H,5-7H2
InChIKeyKZMGERNGWDRNGP-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.67
Rot. Bonds1

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

1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138619077) has the molecular formula C13H11F6NO2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138619077
Molecular FormulaC13H11F6NO2
Molecular Weight327.22 g/mol
Exact Mass327.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C13H11F6NO2/c14-12(15,16)10(13(17,18)19)22-11(21)20-6-5-8-3-1-2-4-9(8)7-20/h1-4,10H,5-7H2
InChIKeyKZMGERNGWDRNGP-UHFFFAOYSA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.67
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 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138619077) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KZMGERNGWDRNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO2/c14-12(15,16)10(13(17,18)19)22-11(21)20-6-5-8-3-1-2-4-9(8)7-20/h1-4,10H,5-7H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 3.67, 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 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138619077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).