1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

C18H25F3N2O4 — CID 17369798

IUPAC1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23F3N2.C2H2O4/c1-3-13(2)21-10-8-20(9-11-21)12-14-6-4-5-7-15(14)16(17,18)19;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDICJJXYAEPWQFL-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.78
Rot. Bonds4

About 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 17369798) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID17369798
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Name1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23F3N2.C2H2O4/c1-3-13(2)21-10-8-20(9-11-21)12-14-6-4-5-7-15(14)16(17,18)19;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDICJJXYAEPWQFL-UHFFFAOYSA-N
XLogP2.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
1-[2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62774841
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
oxalic acid;N-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902908
N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 42542209
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
CID 2880105
N-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 62880119

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 17369798) is 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is CCC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is DICJJXYAEPWQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2.C2H2O4/c1-3-13(2)21-10-8-20(9-11-21)12-14-6-4-5-7-15(14)16(17,18)19;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 390.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 17369798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).