4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid

C13H14F2N2O3 — CID 146349741

IUPAC4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
SMILESCC(=O)c1cc(F)c(N2CCN(C(=O)O)CC2)cc1F
InChIInChI=1S/C13H14F2N2O3/c1-8(18)9-6-11(15)12(7-10(9)14)16-2-4-17(5-3-16)13(19)20/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyREDIGYMTHNZVPB-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.97
Rot. Bonds2

About 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid

4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid (PubChem CID 146349741) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
PubChem CID146349741
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
SMILESCC(=O)c1cc(F)c(N2CCN(C(=O)O)CC2)cc1F
InChIInChI=1S/C13H14F2N2O3/c1-8(18)9-6-11(15)12(7-10(9)14)16-2-4-17(5-3-16)13(19)20/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyREDIGYMTHNZVPB-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
CID 139465495
1-[5-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1037110
1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethanone
CID 775594
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 168514162
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
CID 5207021
1-[5-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 975790
4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
CID 130302997
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone
CID 178026604

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid (CID 146349741) is 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid is CC(=O)c1cc(F)c(N2CCN(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is REDIGYMTHNZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-8(18)9-6-11(15)12(7-10(9)14)16-2-4-17(5-3-16)13(19)20/h6-7H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid?
4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 146349741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).