tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate

C16H23F2N3O2 — CID 145440850

IUPACtert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1C(F)F
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-9-8-20(10-13(21)14(17)18)12-6-4-11(19)5-7-12/h4-7,13-14H,8-10,19H2,1-3H3
InChIKeyZUGXHDXIBYJKLU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate (PubChem CID 145440850) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
PubChem CID145440850
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1C(F)F
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-9-8-20(10-13(21)14(17)18)12-6-4-11(19)5-7-12/h4-7,13-14H,8-10,19H2,1-3H3
InChIKeyZUGXHDXIBYJKLU-UHFFFAOYSA-N
XLogP2.96
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 167335065
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 142654201
tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate
CID 46849968
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate (CID 145440850) is tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1C(F)F.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate?
The InChIKey is ZUGXHDXIBYJKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-9-8-20(10-13(21)14(17)18)12-6-4-11(19)5-7-12/h4-7,13-14H,8-10,19H2,1-3H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 145440850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).