2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline

C12H7BrClF2NO — CID 114270895

IUPAC2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline
SMILESNc1ccc(F)cc1Oc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C12H7BrClF2NO/c13-7-4-8(14)11(5-9(7)16)18-12-3-6(15)1-2-10(12)17/h1-5H,17H2
InChIKeyYKGAOHGKFGNJHB-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.76
Rot. Bonds2

About 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline

2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline (PubChem CID 114270895) has the molecular formula C12H7BrClF2NO and a molecular weight of 334.55 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline
PubChem CID114270895
Molecular FormulaC12H7BrClF2NO
Molecular Weight334.55 g/mol
Exact Mass332.94
IUPAC Name2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline
SMILESNc1ccc(F)cc1Oc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C12H7BrClF2NO/c13-7-4-8(14)11(5-9(7)16)18-12-3-6(15)1-2-10(12)17/h1-5H,17H2
InChIKeyYKGAOHGKFGNJHB-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,4-difluorophenoxy)-4-fluoroaniline
CID 66110764
2-(4-bromo-2-chloro-5-fluorophenoxy)-6-methylpyridin-3-amine
CID 114270896
2-(4-bromo-3-fluorophenoxy)-4-fluoroaniline
CID 65203479
5-chloro-2-(2-chloro-4-fluorophenoxy)-4-fluoroaniline
CID 66077320
4-bromo-2-(2-bromo-4-fluorophenoxy)-5-fluoroaniline
CID 116736386
5-bromo-2-(2-bromophenoxy)-4-fluoroaniline
CID 66112531
4-bromo-2-(2-bromo-4-fluorophenoxy)aniline
CID 65342586
2-(2,4-difluorophenoxy)-4-methylaniline
CID 10105468
4-amino-3-(2-chloro-5-fluorophenoxy)benzoic acid
CID 114264294
4,5-dichloro-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980220
5-bromo-2-(4-chloro-2-methylphenoxy)-4-fluoroaniline
CID 66110372
2-(2-bromophenoxy)-4-chloroaniline
CID 115469253

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline?
The IUPAC name of 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline (CID 114270895) is 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline.
What is the SMILES notation for 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline?
The canonical SMILES for 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline is Nc1ccc(F)cc1Oc1cc(F)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline?
The InChIKey is YKGAOHGKFGNJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2NO/c13-7-4-8(14)11(5-9(7)16)18-12-3-6(15)1-2-10(12)17/h1-5H,17H2.
What are the key properties of 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline?
2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline has a molecular weight of 334.55 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-5-fluorophenoxy)-4-fluoroaniline is sourced from PubChem (CID 114270895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).