2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde

C13H14F3N3O2 — CID 87531421

IUPAC2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde
SMILESNC(C=O)N1CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H14F3N3O2/c14-9-5-8(6-10(15)12(9)16)13(21)19-3-1-18(2-4-19)11(17)7-20/h5-7,11H,1-4,17H2
InChIKeyPXKUNPQWXHEEST-UHFFFAOYSA-N
MW301.27 g/mol
LogP0.35
Rot. Bonds3

About 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde

2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde (PubChem CID 87531421) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde
PubChem CID87531421
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde
SMILESNC(C=O)N1CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H14F3N3O2/c14-9-5-8(6-10(15)12(9)16)13(21)19-3-1-18(2-4-19)11(17)7-20/h5-7,11H,1-4,17H2
InChIKeyPXKUNPQWXHEEST-UHFFFAOYSA-N
XLogP0.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetamide
CID 67547799
(4-amino-3,5-difluorophenyl)-piperidin-1-ylmethanone
CID 63187366
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188677
(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 63186086
(4-amino-3,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 55160201
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 95759043
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 95759040
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654
[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
CID 58291381
(4-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63189041
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde (CID 87531421) is 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde is NC(C=O)N1CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde?
The InChIKey is PXKUNPQWXHEEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-9-5-8(6-10(15)12(9)16)13(21)19-3-1-18(2-4-19)11(17)7-20/h5-7,11H,1-4,17H2.
What are the key properties of 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde?
2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde has a molecular weight of 301.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87531421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).