N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine

C12H11BrF3NO — CID 43185238

IUPACN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCC(NCC(F)(F)F)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C12H11BrF3NO/c1-7(17-6-12(14,15)16)11-5-8-4-9(13)2-3-10(8)18-11/h2-5,7,17H,6H2,1H3
InChIKeyJBYIHHDHTAXJEJ-UHFFFAOYSA-N
MW322.12 g/mol
LogP4.41
Rot. Bonds3

About N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 43185238) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID43185238
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCC(NCC(F)(F)F)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C12H11BrF3NO/c1-7(17-6-12(14,15)16)11-5-8-4-9(13)2-3-10(8)18-11/h2-5,7,17H,6H2,1H3
InChIKeyJBYIHHDHTAXJEJ-UHFFFAOYSA-N
XLogP4.41
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine (CID 43185238) is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine is CC(NCC(F)(F)F)c1cc2cc(Br)ccc2o1.
What is the InChIKey of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is JBYIHHDHTAXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-7(17-6-12(14,15)16)11-5-8-4-9(13)2-3-10(8)18-11/h2-5,7,17H,6H2,1H3.
What are the key properties of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 322.12 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43185238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).