4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid

C9H15F3N2O4S — CID 63074411

IUPAC4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
SMILESCS(=O)(=O)N1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-13(3-5-14)7(6-8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyWTARKIHDEJUYIH-UHFFFAOYSA-N
MW304.29 g/mol
LogP-0.03
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid

4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid (PubChem CID 63074411) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
PubChem CID63074411
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
SMILESCS(=O)(=O)N1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-13(3-5-14)7(6-8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyWTARKIHDEJUYIH-UHFFFAOYSA-N
XLogP-0.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 43522261
3-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 43522264
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 62309663
3-[Difluoromethylsulfonyl(ethyl)amino]butanoic acid
CID 62827606
3,3,3-Trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
3-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
CID 83047761
2-[(2S,6S)-4,6-dimethyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225644
2-[(6S)-1,6-dimethyl-4-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225649
2-[(2S,5R)-4,5-dimethyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225654
2-[(2R,5R)-1,5-dimethyl-4-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225689
2-(4,6-Dimethyl-1-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225722
2-(1,6-Dimethyl-4-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225723

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid (CID 63074411) is 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid is CS(=O)(=O)N1CCN(C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
The InChIKey is WTARKIHDEJUYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-13(3-5-14)7(6-8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid has a molecular weight of 304.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 63074411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).