4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid

C13H15F3N2O2 — CID 151077073

IUPAC4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)11(10-4-2-1-3-5-10)17-6-8-18(9-7-17)12(19)20/h1-5,11H,6-9H2,(H,19,20)
InChIKeyMJIKUVRJAAFLBE-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.59
Rot. Bonds2

About 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid

4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid (PubChem CID 151077073) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid
PubChem CID151077073
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)11(10-4-2-1-3-5-10)17-6-8-18(9-7-17)12(19)20/h1-5,11H,6-9H2,(H,19,20)
InChIKeyMJIKUVRJAAFLBE-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 4286754
4-(2-phenylpropanoyl)piperazine-1-carboxylic acid
CID 123978290
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid
CID 21271604
(2R)-2-(4-acetylpiperazin-1-yl)-2-phenylacetamide
CID 51908871
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894
1-(2,2,2-trifluoro-1-phenylethyl)piperidin-2-one
CID 69084296
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108504777
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid (CID 151077073) is 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid?
The InChIKey is MJIKUVRJAAFLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)11(10-4-2-1-3-5-10)17-6-8-18(9-7-17)12(19)20/h1-5,11H,6-9H2,(H,19,20).
What are the key properties of 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid?
4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 151077073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).