N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide

C9H9BrF3NOS — CID 62490600

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)C(F)(F)F
InChIInChI=1S/C9H9BrF3NOS/c1-2-14(8(15)9(11,12)13)5-6-3-4-7(10)16-6/h3-4H,2,5H2,1H3
InChIKeyZLKWVOOTQFJJPI-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.42
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 62490600) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID62490600
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)C(F)(F)F
InChIInChI=1S/C9H9BrF3NOS/c1-2-14(8(15)9(11,12)13)5-6-3-4-7(10)16-6/h3-4H,2,5H2,1H3
InChIKeyZLKWVOOTQFJJPI-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide (CID 62490600) is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(Cc1ccc(Br)s1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is ZLKWVOOTQFJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c1-2-14(8(15)9(11,12)13)5-6-3-4-7(10)16-6/h3-4H,2,5H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 316.14 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 62490600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).