3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one

C9H9BrF3NOS — CID 116593076

IUPAC3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(N)(C(=O)Cc1sccc1Br)C(F)(F)F
InChIInChI=1S/C9H9BrF3NOS/c1-8(14,9(11,12)13)7(15)4-6-5(10)2-3-16-6/h2-3H,4,14H2,1H3
InChIKeyFNYSAIDAQNEZII-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one

3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 116593076) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID116593076
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(N)(C(=O)Cc1sccc1Br)C(F)(F)F
InChIInChI=1S/C9H9BrF3NOS/c1-8(14,9(11,12)13)7(15)4-6-5(10)2-3-16-6/h2-3H,4,14H2,1H3
InChIKeyFNYSAIDAQNEZII-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one (CID 116593076) is 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one is CC(N)(C(=O)Cc1sccc1Br)C(F)(F)F.
What is the InChIKey of 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is FNYSAIDAQNEZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c1-8(14,9(11,12)13)7(15)4-6-5(10)2-3-16-6/h2-3H,4,14H2,1H3.
What are the key properties of 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 316.14 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 116593076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).