3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid

C7H12F3NO4S — CID 62826693

IUPAC3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-3-11(4-5(2)6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyIFLUVHRFMITLOQ-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.88
Rot. Bonds5

About 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid

3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid (PubChem CID 62826693) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid
PubChem CID62826693
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-3-11(4-5(2)6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyIFLUVHRFMITLOQ-UHFFFAOYSA-N
XLogP0.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid (CID 62826693) is 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid?
The InChIKey is IFLUVHRFMITLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-3-11(4-5(2)6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid?
3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62826693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).