3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

C8H14F3NO4S — CID 83068541

IUPAC3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-12(5-3-7(13)14)17(15,16)6-2-4-8(9,10)11/h2-6H2,1H3,(H,13,14)
InChIKeyPVOSGMXIQJXNQD-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.07
Rot. Bonds7

About 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (PubChem CID 83068541) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
PubChem CID83068541
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-12(5-3-7(13)14)17(15,16)6-2-4-8(9,10)11/h2-6H2,1H3,(H,13,14)
InChIKeyPVOSGMXIQJXNQD-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
qaPFSMn n=4
CID 138394451
N-(Perfluoropropanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid
CID 139595910
3-[(2-Carboxyethyl)[(perfluorobutyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139596242
3-[(2-Carboxyethyl)[(perfluoropropyl)sulfonyl]amino]-N,N,N-trimethylpropanaminium
CID 139596882
qaPFSMn n=3
CID 139598293
6:2 FTSAm-N-Me-N-PrA
CID 176514731
C8F17SO2N(C2H5)CH2CH2CO2H
CID 92036866
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoate
CID 141668269
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (CID 83068541) is 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is PVOSGMXIQJXNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-12(5-3-7(13)14)17(15,16)6-2-4-8(9,10)11/h2-6H2,1H3,(H,13,14).
What are the key properties of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 83068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).