4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde

C13H17F3N2O2 — CID 143766856

IUPAC4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2=CC[C@@H](OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)9-20-12-3-1-11(2-4-12)18-7-5-17(10-19)6-8-18/h1-3,10,12H,4-9H2/t12-/m0/s1
InChIKeyLFUKQHPHYNPSGD-LBPRGKRZSA-N
MW290.29 g/mol
LogP1.55
Rot. Bonds4

About 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde

4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde (PubChem CID 143766856) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde
PubChem CID143766856
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2=CC[C@@H](OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)9-20-12-3-1-11(2-4-12)18-7-5-17(10-19)6-8-18/h1-3,10,12H,4-9H2/t12-/m0/s1
InChIKeyLFUKQHPHYNPSGD-LBPRGKRZSA-N
XLogP1.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde (CID 143766856) is 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde is O=CN1CCN(C2=CC[C@@H](OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde?
The InChIKey is LFUKQHPHYNPSGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)9-20-12-3-1-11(2-4-12)18-7-5-17(10-19)6-8-18/h1-3,10,12H,4-9H2/t12-/m0/s1.
What are the key properties of 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde?
4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde has a molecular weight of 290.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 143766856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).