2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H13F3N2O3S — CID 79265804

IUPAC2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1ccsc1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-15(4-8-2-3-20-6-8)10(19)16(5-9(17)18)7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyQLFZXFCNWZXSQQ-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.25
Rot. Bonds5

About 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265804) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265804
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1ccsc1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-15(4-8-2-3-20-6-8)10(19)16(5-9(17)18)7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyQLFZXFCNWZXSQQ-UHFFFAOYSA-N
XLogP2.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265804) is 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(Cc1ccsc1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QLFZXFCNWZXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-15(4-8-2-3-20-6-8)10(19)16(5-9(17)18)7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).