2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid

C9H9BrF3NO2S — CID 103254829

IUPAC2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCc1cc(Br)cs1)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-5-1-6(17-4-5)2-14-3-7(8(15)16)9(11,12)13/h1,4,7,14H,2-3H2,(H,15,16)
InChIKeyQBQKLBYFLFFKHM-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103254829) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103254829
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCc1cc(Br)cs1)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-5-1-6(17-4-5)2-14-3-7(8(15)16)9(11,12)13/h1,4,7,14H,2-3H2,(H,15,16)
InChIKeyQBQKLBYFLFFKHM-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.86
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)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 103254829) is 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNCc1cc(Br)cs1)C(F)(F)F.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QBQKLBYFLFFKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c10-5-1-6(17-4-5)2-14-3-7(8(15)16)9(11,12)13/h1,4,7,14H,2-3H2,(H,15,16).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 332.14 g/mol, XLogP of 2.86, 5 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)methylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103254829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).