4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid

C15H15F3N2O3 — CID 130454938

IUPAC4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)12-4-1-11(2-5-12)3-6-13(21)19-7-9-20(10-8-19)14(22)23/h1-6H,7-10H2,(H,22,23)
InChIKeyJBOCGTFZVJXBJH-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.54
Rot. Bonds2

About 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid

4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid (PubChem CID 130454938) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
PubChem CID130454938
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)12-4-1-11(2-5-12)3-6-13(21)19-7-9-20(10-8-19)14(22)23/h1-6H,7-10H2,(H,22,23)
InChIKeyJBOCGTFZVJXBJH-UHFFFAOYSA-N
XLogP2.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
N-benzyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 30457276
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid
CID 126796027
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 67083971
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid (CID 130454938) is 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
The InChIKey is JBOCGTFZVJXBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c16-15(17,18)12-4-1-11(2-5-12)3-6-13(21)19-7-9-20(10-8-19)14(22)23/h1-6H,7-10H2,(H,22,23).
What are the key properties of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid has a molecular weight of 328.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 130454938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).