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

C9H16F3NO4S — CID 83068613

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-2-13(6-4-8(14)15)18(16,17)7-3-5-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyCNRWNPYEABGBFF-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.46
Rot. Bonds8

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

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (PubChem CID 83068613) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
PubChem CID83068613
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-2-13(6-4-8(14)15)18(16,17)7-3-5-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyCNRWNPYEABGBFF-UHFFFAOYSA-N
XLogP1.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
qaPFSMn n=4
CID 138394451
N-(2-Carboxyethyl)-3-(N-(2-carboxyethyl)-perfluoropentylsulfonamido)-N,N-dimethylpropan-1-aminium
CID 138395137
3-[(2-Carboxyethyl)[(perfluorohexyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139595650
N-(2-Carboxyethyl)-3-{ethyl[(undecafluoropentyl)sulfonyl]amino}-N,N-dimethyl-1-propanaminium
CID 139595873
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
3-[(2-Carboxyethyl)[(perfluoropentyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139598009
qaPFSMn n=3
CID 139598293

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (CID 83068613) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is CNRWNPYEABGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-2-13(6-4-8(14)15)18(16,17)7-3-5-9(10,11)12/h2-7H2,1H3,(H,14,15).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 83068613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).