N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C13H17F3N4O — CID 62967404

IUPACN-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESNc1ccc(NC(=O)N2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)9-19-5-7-20(8-6-19)12(21)18-11-3-1-10(17)2-4-11/h1-4H,5-9,17H2,(H,18,21)
InChIKeyLECJJZPJJUTVDO-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.98
Rot. Bonds2

About N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 62967404) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID62967404
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC NameN-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESNc1ccc(NC(=O)N2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)9-19-5-7-20(8-6-19)12(21)18-11-3-1-10(17)2-4-11/h1-4H,5-9,17H2,(H,18,21)
InChIKeyLECJJZPJJUTVDO-UHFFFAOYSA-N
XLogP1.98
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,4-diamine
CID 144655800
4-(2,2-dimethylpropyl)-N-phenylpiperazine-1-carboxamide
CID 110290716
N-(4-aminophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 62369641
4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline
CID 62966638
N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112825354
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112824504
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 3030092
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 61202930
N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 91022778
4-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113104985
4-[(2S)-2-hydroxybutyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 97025685

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 62967404) is N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is Nc1ccc(NC(=O)N2CCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is LECJJZPJJUTVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c14-13(15,16)9-19-5-7-20(8-6-19)12(21)18-11-3-1-10(17)2-4-11/h1-4H,5-9,17H2,(H,18,21).
What are the key properties of N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 62967404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).