2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

C9H14F3NO4S — CID 83068108

IUPAC2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-2-5-13(7-8(14)15)18(16,17)6-3-4-9(10,11)12/h2H,1,3-7H2,(H,14,15)
InChIKeyBJPHATKKQLUUIW-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.23
Rot. Bonds8

About 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (PubChem CID 83068108) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
PubChem CID83068108
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-2-5-13(7-8(14)15)18(16,17)6-3-4-9(10,11)12/h2H,1,3-7H2,(H,14,15)
InChIKeyBJPHATKKQLUUIW-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79263597
2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
CID 83059834
4,4,4-trifluoro-N-(2-hydroxyethyl)-N-propylbutane-1-sulfonamide
CID 83058644
N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide
CID 53361211
2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid
CID 167793551
2-[cyclopropylsulfamoyl(prop-2-enyl)amino]acetic acid
CID 114533578
N,N-bis(prop-2-enyl)octane-1-sulfonamide
CID 88561748
2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79263343
N-(2-bromoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83058541
2-[oxan-4-ylsulfonyl(prop-2-enyl)amino]acetic acid
CID 79264786
2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274979
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (CID 83068108) is 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The InChIKey is BJPHATKKQLUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-2-5-13(7-8(14)15)18(16,17)6-3-4-9(10,11)12/h2H,1,3-7H2,(H,14,15).
What are the key properties of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid has a molecular weight of 289.27 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 83068108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).