1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate

C21H20F6N2O3 — CID 71656520

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2
InChIKeyAVSCNEOUWSVZEY-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.23
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656520) has the molecular formula C21H20F6N2O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID71656520
Molecular FormulaC21H20F6N2O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2
InChIKeyAVSCNEOUWSVZEY-UHFFFAOYSA-N
XLogP5.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate (CID 71656520) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is AVSCNEOUWSVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 462.39 g/mol, XLogP of 5.23, 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 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).