4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline

C8H5BrCl2F3N — CID 107788901

IUPAC4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C8H5BrCl2F3N/c9-4-1-2-5(7(11)6(4)10)15-3-8(12,13)14/h1-2,15H,3H2
InChIKeyWHLMCAGZURUAIV-UHFFFAOYSA-N
MW322.94 g/mol
LogP4.73
Rot. Bonds2

About 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline

4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 107788901) has the molecular formula C8H5BrCl2F3N and a molecular weight of 322.94 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID107788901
Molecular FormulaC8H5BrCl2F3N
Molecular Weight322.94 g/mol
Exact Mass320.89
IUPAC Name4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C8H5BrCl2F3N/c9-4-1-2-5(7(11)6(4)10)15-3-8(12,13)14/h1-2,15H,3H2
InChIKeyWHLMCAGZURUAIV-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.94
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline (CID 107788901) is 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline is FC(F)(F)CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is WHLMCAGZURUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2F3N/c9-4-1-2-5(7(11)6(4)10)15-3-8(12,13)14/h1-2,15H,3H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline?
4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 322.94 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 107788901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).