oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine

C18H24F3N3O8 — CID 163332625

IUPACoxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C14H20F3N3.2C2H2O4/c15-14(16,17)12-3-1-4-13(11-12)20-9-7-19(8-10-20)6-2-5-18;2*3-1(4)2(5)6/h1,3-4,11H,2,5-10,18H2;2*(H,3,4)(H,5,6)
InChIKeyPNGMHBGPQSATMN-UHFFFAOYSA-N
MW467.40 g/mol
LogP0.49
Rot. Bonds4

About oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine

oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine (PubChem CID 163332625) has the molecular formula C18H24F3N3O8 and a molecular weight of 467.40 g/mol. Its IUPAC name is oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Nameoxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
PubChem CID163332625
Molecular FormulaC18H24F3N3O8
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Nameoxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C14H20F3N3.2C2H2O4/c15-14(16,17)12-3-1-4-13(11-12)20-9-7-19(8-10-20)6-2-5-18;2*3-1(4)2(5)6/h1,3-4,11H,2,5-10,18H2;2*(H,3,4)(H,5,6)
InChIKeyPNGMHBGPQSATMN-UHFFFAOYSA-N
XLogP0.49
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid
CID 22763809
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 14086524
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
CID 70555088

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine (CID 163332625) is oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine is NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
The InChIKey is PNGMHBGPQSATMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3.2C2H2O4/c15-14(16,17)12-3-1-4-13(11-12)20-9-7-19(8-10-20)6-2-5-18;2*3-1(4)2(5)6/h1,3-4,11H,2,5-10,18H2;2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine has a molecular weight of 467.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 163332625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).