1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate

C22H24F6N2O2 — CID 123585265

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate
SMILESC=CC=C(C=CC)C(c1ccccc1)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H24F6N2O2/c1-3-8-16(9-4-2)18(17-10-6-5-7-11-17)29-12-14-30(15-13-29)20(31)32-19(21(23,24)25)22(26,27)28/h3-11,18-19H,1,12-15H2,2H3
InChIKeyJDEAZOOMPJFLAX-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.66
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate (PubChem CID 123585265) has the molecular formula C22H24F6N2O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate
PubChem CID123585265
Molecular FormulaC22H24F6N2O2
Molecular Weight462.43 g/mol
Exact Mass462.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate
SMILESC=CC=C(C=CC)C(c1ccccc1)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H24F6N2O2/c1-3-8-16(9-4-2)18(17-10-6-5-7-11-17)29-12-14-30(15-13-29)20(31)32-19(21(23,24)25)22(26,27)28/h3-11,18-19H,1,12-15H2,2H3
InChIKeyJDEAZOOMPJFLAX-UHFFFAOYSA-N
XLogP5.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
Ethyl 4-(3-phenylpropyl)piperazine-1-carboxylate
CID 783518
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
JW651, >=98% (Hplc)
CID 71656315
Ethyl 4-(2-phenylethyl)-1-piperazinecarboxylate
CID 783195
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16192269
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate (CID 123585265) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate is C=CC=C(C=CC)C(c1ccccc1)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate?
The InChIKey is JDEAZOOMPJFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N2O2/c1-3-8-16(9-4-2)18(17-10-6-5-7-11-17)29-12-14-30(15-13-29)20(31)32-19(21(23,24)25)22(26,27)28/h3-11,18-19H,1,12-15H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate has a molecular weight of 462.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate is sourced from PubChem (CID 123585265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).