3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

C14H11BrCl3N — CID 43762854

IUPAC3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H11BrCl3N/c1-8(19-10-4-2-3-9(15)7-10)11-5-6-12(16)14(18)13(11)17/h2-8,19H,1H3
InChIKeyAEBOJGZOJWHOSA-UHFFFAOYSA-N
MW379.51 g/mol
LogP6.58
Rot. Bonds3

About 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (PubChem CID 43762854) has the molecular formula C14H11BrCl3N and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
PubChem CID43762854
Molecular FormulaC14H11BrCl3N
Molecular Weight379.51 g/mol
Exact Mass376.91
IUPAC Name3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H11BrCl3N/c1-8(19-10-4-2-3-9(15)7-10)11-5-6-12(16)14(18)13(11)17/h2-8,19H,1H3
InChIKeyAEBOJGZOJWHOSA-UHFFFAOYSA-N
XLogP6.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 56.58
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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Related Compounds

3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43755615
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
CID 43762868
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43778856
N-[1-(2,3-dichlorophenyl)ethyl]-3-methylaniline
CID 114079472
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
3-bromo-N-propan-2-ylaniline
CID 23291934
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43763076
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
2-chloro-6-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 66252833

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (CID 43762854) is 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is CC(Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The InChIKey is AEBOJGZOJWHOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl3N/c1-8(19-10-4-2-3-9(15)7-10)11-5-6-12(16)14(18)13(11)17/h2-8,19H,1H3.
What are the key properties of 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline has a molecular weight of 379.51 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is sourced from PubChem (CID 43762854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).