3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline

C14H11BrCl2FN — CID 43762868

IUPAC3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2FN/c1-8(19-10-4-2-3-9(15)5-10)11-6-14(18)13(17)7-12(11)16/h2-8,19H,1H3
InChIKeyFBNKDYPQCJVTJW-UHFFFAOYSA-N
MW363.06 g/mol
LogP6.07
Rot. Bonds3

About 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline

3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline (PubChem CID 43762868) has the molecular formula C14H11BrCl2FN and a molecular weight of 363.06 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
PubChem CID43762868
Molecular FormulaC14H11BrCl2FN
Molecular Weight363.06 g/mol
Exact Mass360.94
IUPAC Name3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2FN/c1-8(19-10-4-2-3-9(15)5-10)11-6-14(18)13(17)7-12(11)16/h2-8,19H,1H3
InChIKeyFBNKDYPQCJVTJW-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.06
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-methoxyaniline
CID 43765572
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43762854
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline
CID 43778869
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]phenol
CID 43790398
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
1-(2-bromophenyl)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 43780236
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1H-indol-5-amine
CID 43768672
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-fluorophenol
CID 82774122

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline (CID 43762868) is 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline is CC(Nc1cccc(Br)c1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline?
The InChIKey is FBNKDYPQCJVTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2FN/c1-8(19-10-4-2-3-9(15)5-10)11-6-14(18)13(17)7-12(11)16/h2-8,19H,1H3.
What are the key properties of 3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline?
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline has a molecular weight of 363.06 g/mol, XLogP of 6.07, 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-(2,4-dichloro-5-fluorophenyl)ethyl]aniline is sourced from PubChem (CID 43762868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).