4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid

C12H15FN2O3S — CID 139465495

IUPAC4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
SMILESCS(=O)c1ccc(N2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c1-19(18)9-2-3-11(10(13)8-9)14-4-6-15(7-5-14)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyCVQLWJZFXPXRQB-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.36
Rot. Bonds2

About 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid

4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid (PubChem CID 139465495) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
PubChem CID139465495
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
SMILESCS(=O)c1ccc(N2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c1-19(18)9-2-3-11(10(13)8-9)14-4-6-15(7-5-14)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyCVQLWJZFXPXRQB-UHFFFAOYSA-N
XLogP1.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-4-methylsulfinylphenyl)piperazine
CID 135346718
4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 146349741
4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
CID 130302997
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
4-(4-fluoronaphthalen-1-yl)piperazine-1-carboxylic acid
CID 21073349
4-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]piperidine-2,6-dione
CID 167463235
4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
CID 175819039
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid (CID 139465495) is 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid is CS(=O)c1ccc(N2CCN(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid?
The InChIKey is CVQLWJZFXPXRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-19(18)9-2-3-11(10(13)8-9)14-4-6-15(7-5-14)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid?
4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 139465495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).