1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine

C8H6BrClF3N — CID 117110996

IUPAC1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine
SMILESCC(N)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C8H6BrClF3N/c1-2(14)3-4(9)7(12)5(10)8(13)6(3)11/h2H,14H2,1H3
InChIKeyVHPIZPAUBXBLCK-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.54
Rot. Bonds1

About 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine

1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine (PubChem CID 117110996) has the molecular formula C8H6BrClF3N and a molecular weight of 288.49 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine
PubChem CID117110996
Molecular FormulaC8H6BrClF3N
Molecular Weight288.49 g/mol
Exact Mass286.93
IUPAC Name1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine
SMILESCC(N)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C8H6BrClF3N/c1-2(14)3-4(9)7(12)5(10)8(13)6(3)11/h2H,14H2,1H3
InChIKeyVHPIZPAUBXBLCK-UHFFFAOYSA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine?
The IUPAC name of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine (CID 117110996) is 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine is CC(N)c1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine?
The InChIKey is VHPIZPAUBXBLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF3N/c1-2(14)3-4(9)7(12)5(10)8(13)6(3)11/h2H,14H2,1H3.
What are the key properties of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine?
1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine has a molecular weight of 288.49 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)ethanamine is sourced from PubChem (CID 117110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).