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

C9H11BrF3NS — CID 55028938

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCN(Cc1ccc(Br)s1)CC(F)(F)F
InChIInChI=1S/C9H11BrF3NS/c1-2-14(6-9(11,12)13)5-7-3-4-8(10)15-7/h3-4H,2,5-6H2,1H3
InChIKeyAGFJXMWLGJLCII-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.89
Rot. Bonds4

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

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine (PubChem CID 55028938) has the molecular formula C9H11BrF3NS and a molecular weight of 302.16 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine
PubChem CID55028938
Molecular FormulaC9H11BrF3NS
Molecular Weight302.16 g/mol
Exact Mass300.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCN(Cc1ccc(Br)s1)CC(F)(F)F
InChIInChI=1S/C9H11BrF3NS/c1-2-14(6-9(11,12)13)5-7-3-4-8(10)15-7/h3-4H,2,5-6H2,1H3
InChIKeyAGFJXMWLGJLCII-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.89
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-trifluoroethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine (CID 55028938) is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine is CCN(Cc1ccc(Br)s1)CC(F)(F)F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The InChIKey is AGFJXMWLGJLCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NS/c1-2-14(6-9(11,12)13)5-7-3-4-8(10)15-7/h3-4H,2,5-6H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine?
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine has a molecular weight of 302.16 g/mol, XLogP of 3.89, 4 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-trifluoroethanamine is sourced from PubChem (CID 55028938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).