2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H11F3N2O4S — CID 114598323

IUPAC2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCS(=O)(=O)c1cccnc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-20(18,19)7-3-2-4-14-9(7)15(5-8(16)17)6-10(11,12)13/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyLRQHXACPINFRAB-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.94
Rot. Bonds5

About 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 114598323) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID114598323
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCS(=O)(=O)c1cccnc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-20(18,19)7-3-2-4-14-9(7)15(5-8(16)17)6-10(11,12)13/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyLRQHXACPINFRAB-UHFFFAOYSA-N
XLogP0.94
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 114598323) is 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CS(=O)(=O)c1cccnc1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LRQHXACPINFRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-20(18,19)7-3-2-4-14-9(7)15(5-8(16)17)6-10(11,12)13/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 312.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 114598323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).