2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one

C8H7BrF3NOS — CID 116592949

IUPAC2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)c1sccc1Br)C(F)(F)F
InChIInChI=1S/C8H7BrF3NOS/c1-7(13,8(10,11)12)6(14)5-4(9)2-3-15-5/h2-3H,13H2,1H3
InChIKeyNKAUQDYNZORZPW-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.97
Rot. Bonds2

About 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one

2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 116592949) has the molecular formula C8H7BrF3NOS and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID116592949
Molecular FormulaC8H7BrF3NOS
Molecular Weight302.12 g/mol
Exact Mass300.94
IUPAC Name2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)c1sccc1Br)C(F)(F)F
InChIInChI=1S/C8H7BrF3NOS/c1-7(13,8(10,11)12)6(14)5-4(9)2-3-15-5/h2-3H,13H2,1H3
InChIKeyNKAUQDYNZORZPW-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one (CID 116592949) is 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one is CC(N)(C(=O)c1sccc1Br)C(F)(F)F.
What is the InChIKey of 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is NKAUQDYNZORZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NOS/c1-7(13,8(10,11)12)6(14)5-4(9)2-3-15-5/h2-3H,13H2,1H3.
What are the key properties of 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 302.12 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 116592949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).