N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline

C14H11BrCl2FNO — CID 107661382

IUPACN-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline
SMILESFc1ccccc1NCCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H11BrCl2FNO/c15-9-7-11(17)14(8-10(9)16)20-6-5-19-13-4-2-1-3-12(13)18/h1-4,7-8,19H,5-6H2
InChIKeyCAQBUWNLCRZVRZ-UHFFFAOYSA-N
MW379.06 g/mol
LogP5.39
Rot. Bonds5

About N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline

N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline (PubChem CID 107661382) has the molecular formula C14H11BrCl2FNO and a molecular weight of 379.06 g/mol. Its IUPAC name is N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline
PubChem CID107661382
Molecular FormulaC14H11BrCl2FNO
Molecular Weight379.06 g/mol
Exact Mass376.94
IUPAC NameN-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline
SMILESFc1ccccc1NCCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H11BrCl2FNO/c15-9-7-11(17)14(8-10(9)16)20-6-5-19-13-4-2-1-3-12(13)18/h1-4,7-8,19H,5-6H2
InChIKeyCAQBUWNLCRZVRZ-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.06
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
CID 107661398
N-[2-(2,5-dimethylphenoxy)ethyl]-2-fluoroaniline
CID 54798286
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
CID 83141086
2-fluoro-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505393
N-[2-(2-bromo-6-methoxyphenoxy)ethyl]-2-fluoroaniline
CID 83141185
N-[2-(2-bromophenoxy)ethyl]-4-chloroaniline
CID 63505941
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
N-[2-(2-bromo-4-methoxyphenoxy)ethyl]-2-chloroaniline
CID 104708538
2-[2-(2,5-dichlorophenoxy)ethylamino]benzoic acid
CID 18802325
1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
CID 18802372

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline (CID 107661382) is N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline is Fc1ccccc1NCCOc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline?
The InChIKey is CAQBUWNLCRZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2FNO/c15-9-7-11(17)14(8-10(9)16)20-6-5-19-13-4-2-1-3-12(13)18/h1-4,7-8,19H,5-6H2.
What are the key properties of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline?
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline has a molecular weight of 379.06 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline is sourced from PubChem (CID 107661382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).