1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H15F6NO2 — CID 138619070

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(cccc2-c2ccccc2)C1
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)16(19(23,24)25)28-17(27)26-10-9-15-13(11-26)7-4-8-14(15)12-5-2-1-3-6-12/h1-8,16H,9-11H2
InChIKeySTPAVRDZMRMQHA-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.34
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138619070) has the molecular formula C19H15F6NO2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138619070
Molecular FormulaC19H15F6NO2
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(cccc2-c2ccccc2)C1
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)16(19(23,24)25)28-17(27)26-10-9-15-13(11-26)7-4-8-14(15)12-5-2-1-3-6-12/h1-8,16H,9-11H2
InChIKeySTPAVRDZMRMQHA-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.34
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 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138619070) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(cccc2-c2ccccc2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is STPAVRDZMRMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO2/c20-18(21,22)16(19(23,24)25)28-17(27)26-10-9-15-13(11-26)7-4-8-14(15)12-5-2-1-3-6-12/h1-8,16H,9-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 5.34, 2 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 5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138619070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).