4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde

C13H15F3N2O2 — CID 143766600

IUPAC4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)9-20-12-3-1-11(2-4-12)18-7-5-17(10-19)6-8-18/h1-4,10H,5-9H2
InChIKeyGZSTZUHOVYJVKT-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.91
Rot. Bonds4

About 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde

4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde (PubChem CID 143766600) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde
PubChem CID143766600
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)9-20-12-3-1-11(2-4-12)18-7-5-17(10-19)6-8-18/h1-4,10H,5-9H2
InChIKeyGZSTZUHOVYJVKT-UHFFFAOYSA-N
XLogP1.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde
CID 83641590
4-pyridin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxamide
CID 86988135
8-[4-(2,2,2-trifluoroethoxy)phenyl]-2-oxa-8-azadispiro[2.2.46.23]dodecane
CID 141308716
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]piperazine-1-carbaldehyde
CID 108995948
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol
CID 174810776
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
3-(azetidin-1-yl)-5-(2,2,2-trifluoroethoxy)pyridine
CID 171552910
4-(3,5-difluorophenyl)piperazine-1-carbaldehyde
CID 134499697
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde (CID 143766600) is 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccc(OCC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde?
The InChIKey is GZSTZUHOVYJVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)9-20-12-3-1-11(2-4-12)18-7-5-17(10-19)6-8-18/h1-4,10H,5-9H2.
What are the key properties of 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde?
4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde has a molecular weight of 288.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 143766600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).