1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

C19H22F6N2O3 — CID 138619207

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCCC3)cc2C1
InChIInChI=1S/C19H22F6N2O3/c20-18(21,22)16(19(23,24)25)30-17(28)27-11-13-4-5-15(10-14(13)12-27)29-9-8-26-6-2-1-3-7-26/h4-5,10,16H,1-3,6-9,11-12H2
InChIKeyACKXFCLVGKQHGJ-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.50
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619207) has the molecular formula C19H22F6N2O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619207
Molecular FormulaC19H22F6N2O3
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCCC3)cc2C1
InChIInChI=1S/C19H22F6N2O3/c20-18(21,22)16(19(23,24)25)30-17(28)27-11-13-4-5-15(10-14(13)12-27)29-9-8-26-6-2-1-3-7-26/h4-5,10,16H,1-3,6-9,11-12H2
InChIKeyACKXFCLVGKQHGJ-UHFFFAOYSA-N
XLogP4.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(3-phenoxybenzyl)piperazine-1-carboxylate
CID 71656520
(5R)-3-(4-(1-cyclohexylethoxy)benzyl)-5-methyloxazolidin-2-one
CID 44591684
3-(4-(2-Cyclohexylethoxy)benzyl)-5-methyloxazolidin-2-one
CID 25173287
3-(4-(1-Cyclohexylethoxy)benzyl)-5-methyloxazolidin-2-one
CID 25173616
3-(4-(Cyclohexyloxy)benzyl)-5-methyloxazolidin-2-one
CID 25173617
(5S)-3-(4-(1-cyclohexylethoxy)benzyl)-5-methyloxazolidin-2-one
CID 25173773
7-Cyclopentyloxy-8-methoxy-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 137650925
US10030020, Example 4
CID 132114506
US10030020, Example 29
CID 132114513
US10030020, Example 14
CID 132114535
US10030020, Example 31
CID 132114571
US10030020, Example 2
CID 132114576

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619207) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCCC3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ACKXFCLVGKQHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O3/c20-18(21,22)16(19(23,24)25)30-17(28)27-11-13-4-5-15(10-14(13)12-27)29-9-8-26-6-2-1-3-7-26/h4-5,10,16H,1-3,6-9,11-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).