2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H12BrF3N2O3S — CID 79264188

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H12BrF3N2O3S/c1-16(3-8-2-7(12)5-21-8)10(20)17(4-9(18)19)6-11(13,14)15/h2,5H,3-4,6H2,1H3,(H,18,19)
InChIKeyITZJWCVAJCZTBL-UHFFFAOYSA-N
MW389.19 g/mol
LogP3.01
Rot. Bonds5

About 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264188) has the molecular formula C11H12BrF3N2O3S and a molecular weight of 389.19 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264188
Molecular FormulaC11H12BrF3N2O3S
Molecular Weight389.19 g/mol
Exact Mass387.97
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H12BrF3N2O3S/c1-16(3-8-2-7(12)5-21-8)10(20)17(4-9(18)19)6-11(13,14)15/h2,5H,3-4,6H2,1H3,(H,18,19)
InChIKeyITZJWCVAJCZTBL-UHFFFAOYSA-N
XLogP3.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264188) is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(Cc1cc(Br)cs1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ITZJWCVAJCZTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O3S/c1-16(3-8-2-7(12)5-21-8)10(20)17(4-9(18)19)6-11(13,14)15/h2,5H,3-4,6H2,1H3,(H,18,19).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 389.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).