1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine

C10H14BrF2NOS — CID 103082638

IUPAC1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)F)c1sccc1Br
InChIInChI=1S/C10H14BrF2NOS/c1-7(10-8(11)2-5-16-10)14-3-4-15-6-9(12)13/h2,5,7,9,14H,3-4,6H2,1H3
InChIKeyKITNTXCODXXZRN-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.44
Rot. Bonds7

About 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine

1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine (PubChem CID 103082638) has the molecular formula C10H14BrF2NOS and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
PubChem CID103082638
Molecular FormulaC10H14BrF2NOS
Molecular Weight314.20 g/mol
Exact Mass312.99
IUPAC Name1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)F)c1sccc1Br
InChIInChI=1S/C10H14BrF2NOS/c1-7(10-8(11)2-5-16-10)14-3-4-15-6-9(12)13/h2,5,7,9,14H,3-4,6H2,1H3
InChIKeyKITNTXCODXXZRN-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine (CID 103082638) is 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine is CC(NCCOCC(F)F)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
The InChIKey is KITNTXCODXXZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2NOS/c1-7(10-8(11)2-5-16-10)14-3-4-15-6-9(12)13/h2,5,7,9,14H,3-4,6H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine has a molecular weight of 314.20 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 103082638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).