tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate

C18H27F2N3O3 — CID 140787571

IUPACtert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
SMILESCOCCNc1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H27F2N3O3/c1-18(2,3)26-17(24)23-8-6-22(7-9-23)16-14(19)11-13(12-15(16)20)21-5-10-25-4/h11-12,21H,5-10H2,1-4H3
InChIKeyGMBGWDJUOIIWFF-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate (PubChem CID 140787571) has the molecular formula C18H27F2N3O3 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
PubChem CID140787571
Molecular FormulaC18H27F2N3O3
Molecular Weight371.43 g/mol
Exact Mass371.20
IUPAC Nametert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
SMILESCOCCNc1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H27F2N3O3/c1-18(2,3)26-17(24)23-8-6-22(7-9-23)16-14(19)11-13(12-15(16)20)21-5-10-25-4/h11-12,21H,5-10H2,1-4H3
InChIKeyGMBGWDJUOIIWFF-UHFFFAOYSA-N
XLogP3.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline
CID 118648209
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CID 21462602
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
CID 118648230
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CID 21101944
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-(1-ethyl-4-fluoro-2-oxo-3-pyridinyl)piperazine-1-carboxylate
CID 178099488
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate (CID 140787571) is tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate is COCCNc1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate?
The InChIKey is GMBGWDJUOIIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O3/c1-18(2,3)26-17(24)23-8-6-22(7-9-23)16-14(19)11-13(12-15(16)20)21-5-10-25-4/h11-12,21H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 140787571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).