2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

C8H7BrF3NO2S — CID 56828534

IUPAC2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESO=C(O)C(NCC(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C8H7BrF3NO2S/c9-4-1-5(16-2-4)6(7(14)15)13-3-8(10,11)12/h1-2,6,13H,3H2,(H,14,15)
InChIKeySELWXVQTLWAOJS-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.79
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 56828534) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID56828534
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESO=C(O)C(NCC(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C8H7BrF3NO2S/c9-4-1-5(16-2-4)6(7(14)15)13-3-8(10,11)12/h1-2,6,13H,3H2,(H,14,15)
InChIKeySELWXVQTLWAOJS-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.79
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)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 56828534) is 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is O=C(O)C(NCC(F)(F)F)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is SELWXVQTLWAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c9-4-1-5(16-2-4)6(7(14)15)13-3-8(10,11)12/h1-2,6,13H,3H2,(H,14,15).
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(4-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 318.11 g/mol, XLogP of 2.79, 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)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 56828534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).