1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C8H7BrF3NOS — CID 116588693

IUPAC1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)c1cscc1Br
InChIInChI=1S/C8H7BrF3NOS/c9-6-3-15-2-5(6)7(14)1-13-4-8(10,11)12/h2-3,13H,1,4H2
InChIKeyVWDMPJQAGBADAX-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.85
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 116588693) has the molecular formula C8H7BrF3NOS and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID116588693
Molecular FormulaC8H7BrF3NOS
Molecular Weight302.12 g/mol
Exact Mass300.94
IUPAC Name1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)c1cscc1Br
InChIInChI=1S/C8H7BrF3NOS/c9-6-3-15-2-5(6)7(14)1-13-4-8(10,11)12/h2-3,13H,1,4H2
InChIKeyVWDMPJQAGBADAX-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 116588693) is 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone is O=C(CNCC(F)(F)F)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is VWDMPJQAGBADAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NOS/c9-6-3-15-2-5(6)7(14)1-13-4-8(10,11)12/h2-3,13H,1,4H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 302.12 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 116588693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).