[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate

C15H21F2N3O2 — CID 174626919

IUPAC[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)14(21)22-20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3
InChIKeyBJDVZEWTFQJAPP-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.17
Rot. Bonds2

About [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174626919) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174626919
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)14(21)22-20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3
InChIKeyBJDVZEWTFQJAPP-UHFFFAOYSA-N
XLogP2.17
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.17
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174491489
[4-(4-aminobenzoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174573497
[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545815
[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174933563
[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175305204
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374
[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate
CID 174601526
[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174614441
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
CID 175880053
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174626919) is [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2c(F)cc(N)cc2F)CC1.
What is the InChIKey of [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BJDVZEWTFQJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-15(2,3)14(21)22-20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3.
What are the key properties of [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 313.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174626919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).