2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H10BrF3N2O3S — CID 79266523

IUPAC2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C10H10BrF3N2O3S/c11-7-2-1-6(20-7)3-15-9(19)16(4-8(17)18)5-10(12,13)14/h1-2H,3-5H2,(H,15,19)(H,17,18)
InChIKeyHERQJTIGNHOASW-UHFFFAOYSA-N
MW375.17 g/mol
LogP2.67
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266523) has the molecular formula C10H10BrF3N2O3S and a molecular weight of 375.17 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266523
Molecular FormulaC10H10BrF3N2O3S
Molecular Weight375.17 g/mol
Exact Mass373.95
IUPAC Name2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C10H10BrF3N2O3S/c11-7-2-1-6(20-7)3-15-9(19)16(4-8(17)18)5-10(12,13)14/h1-2H,3-5H2,(H,15,19)(H,17,18)
InChIKeyHERQJTIGNHOASW-UHFFFAOYSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266523) is 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HERQJTIGNHOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O3S/c11-7-2-1-6(20-7)3-15-9(19)16(4-8(17)18)5-10(12,13)14/h1-2H,3-5H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 375.17 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).