4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde

C13H15F3N2O — CID 30983366

IUPAC4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)12-4-2-1-3-11(12)9-17-5-7-18(10-19)8-6-17/h1-4,10H,5-9H2
InChIKeyLIZUWAUAGCVROO-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.98
Rot. Bonds3

About 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde

4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 30983366) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
PubChem CID30983366
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)12-4-2-1-3-11(12)9-17-5-7-18(10-19)8-6-17/h1-4,10H,5-9H2
InChIKeyLIZUWAUAGCVROO-UHFFFAOYSA-N
XLogP1.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
CID 62654938
1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17369798
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
N-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 62880119
(4-methylpyrazol-1-yl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 130187640
4-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154580986
N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 42542209
N-methyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 63250554

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde (CID 30983366) is 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is LIZUWAUAGCVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)12-4-2-1-3-11(12)9-17-5-7-18(10-19)8-6-17/h1-4,10H,5-9H2.
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde?
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 272.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 30983366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).