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

C21H20F6N2O2 — CID 71656521

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H20F6N2O2/c22-20(23,24)18(21(25,26)27)31-19(30)29-12-10-28(11-13-29)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2
InChIKeyBWGPRFVNHOJJOH-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.10
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656521) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71656521
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H20F6N2O2/c22-20(23,24)18(21(25,26)27)31-19(30)29-12-10-28(11-13-29)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2
InChIKeyBWGPRFVNHOJJOH-UHFFFAOYSA-N
XLogP5.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate (CID 71656521) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is BWGPRFVNHOJJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c22-20(23,24)18(21(25,26)27)31-19(30)29-12-10-28(11-13-29)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 446.39 g/mol, XLogP of 5.10, 4 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-[(4-phenylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).