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

C16H18F6N2O2 — CID 71657289

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H18F6N2O2/c1-11-2-4-12(5-3-11)10-23-6-8-24(9-7-23)14(25)26-13(15(17,18)19)16(20,21)22/h2-5,13H,6-10H2,1H3
InChIKeyIOPJRSSHDBLGEG-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.74
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71657289) has the molecular formula C16H18F6N2O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71657289
Molecular FormulaC16H18F6N2O2
Molecular Weight384.32 g/mol
Exact Mass384.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H18F6N2O2/c1-11-2-4-12(5-3-11)10-23-6-8-24(9-7-23)14(25)26-13(15(17,18)19)16(20,21)22/h2-5,13H,6-10H2,1H3
InChIKeyIOPJRSSHDBLGEG-UHFFFAOYSA-N
XLogP3.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.74
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-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate (CID 71657289) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is IOPJRSSHDBLGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O2/c1-11-2-4-12(5-3-11)10-23-6-8-24(9-7-23)14(25)26-13(15(17,18)19)16(20,21)22/h2-5,13H,6-10H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 3.74, 3 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-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71657289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).