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

C15H15ClF6N2O2 — CID 71657082

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H15ClF6N2O2/c16-11-3-1-10(2-4-11)9-23-5-7-24(8-6-23)13(25)26-12(14(17,18)19)15(20,21)22/h1-4,12H,5-9H2
InChIKeyAHWCHVWBLMKRCO-UHFFFAOYSA-N
MW404.74 g/mol
LogP4.09
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 71657082) has the molecular formula C15H15ClF6N2O2 and a molecular weight of 404.74 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID71657082
Molecular FormulaC15H15ClF6N2O2
Molecular Weight404.74 g/mol
Exact Mass404.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H15ClF6N2O2/c16-11-3-1-10(2-4-11)9-23-5-7-24(8-6-23)13(25)26-12(14(17,18)19)15(20,21)22/h1-4,12H,5-9H2
InChIKeyAHWCHVWBLMKRCO-UHFFFAOYSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 54.09
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-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate (CID 71657082) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is AHWCHVWBLMKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF6N2O2/c16-11-3-1-10(2-4-11)9-23-5-7-24(8-6-23)13(25)26-12(14(17,18)19)15(20,21)22/h1-4,12H,5-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 404.74 g/mol, XLogP of 4.09, 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-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71657082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).