2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H12BrF3N2O3S — CID 79788590

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O3S/c1-10(8(18)19,11(13,14)15)16-9(20)17(2)4-7-3-6(12)5-21-7/h3,5H,4H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyTUOMQCWABZTNSI-UHFFFAOYSA-N
MW389.19 g/mol
LogP3.06
Rot. Bonds4

About 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788590) 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]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788590
Molecular FormulaC11H12BrF3N2O3S
Molecular Weight389.19 g/mol
Exact Mass387.97
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O3S/c1-10(8(18)19,11(13,14)15)16-9(20)17(2)4-7-3-6(12)5-21-7/h3,5H,4H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyTUOMQCWABZTNSI-UHFFFAOYSA-N
XLogP3.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788590) is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CN(Cc1cc(Br)cs1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is TUOMQCWABZTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O3S/c1-10(8(18)19,11(13,14)15)16-9(20)17(2)4-7-3-6(12)5-21-7/h3,5H,4H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 389.19 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).