tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate

C25H29F6N3O3 — CID 87066715

IUPACtert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2N)CC1
InChIInChI=1S/C25H29F6N3O3/c1-22(2,3)37-21(35)34-13-11-33(12-14-34)20-10-9-18(15-19(20)32)23(24(26,27)28,25(29,30)31)36-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16,32H2,1-3H3
InChIKeyGEHCCPKWFQQTFU-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 87066715) has the molecular formula C25H29F6N3O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID87066715
Molecular FormulaC25H29F6N3O3
Molecular Weight533.51 g/mol
Exact Mass533.21
IUPAC Nametert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2N)CC1
InChIInChI=1S/C25H29F6N3O3/c1-22(2,3)37-21(35)34-13-11-33(12-14-34)20-10-9-18(15-19(20)32)23(24(26,27)28,25(29,30)31)36-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16,32H2,1-3H3
InChIKeyGEHCCPKWFQQTFU-UHFFFAOYSA-N
XLogP5.86
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate (CID 87066715) is tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is GEHCCPKWFQQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O3/c1-22(2,3)37-21(35)34-13-11-33(12-14-34)20-10-9-18(15-19(20)32)23(24(26,27)28,25(29,30)31)36-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16,32H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 533.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 87066715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).