2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline

C13H8BrClF3NO — CID 115511836

IUPAC2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
SMILESNc1ccc(Cl)cc1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H8BrClF3NO/c14-9-5-7(13(16,17)18)1-4-11(9)20-12-6-8(15)2-3-10(12)19/h1-6H,19H2
InChIKeyOZKMKMIWHFPWHF-UHFFFAOYSA-N
MW366.56 g/mol
LogP5.50
Rot. Bonds2

About 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline

2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline (PubChem CID 115511836) has the molecular formula C13H8BrClF3NO and a molecular weight of 366.56 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
PubChem CID115511836
Molecular FormulaC13H8BrClF3NO
Molecular Weight366.56 g/mol
Exact Mass364.94
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
SMILESNc1ccc(Cl)cc1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H8BrClF3NO/c14-9-5-7(13(16,17)18)1-4-11(9)20-12-6-8(15)2-3-10(12)19/h1-6H,19H2
InChIKeyOZKMKMIWHFPWHF-UHFFFAOYSA-N
XLogP5.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
2-(2-bromo-4-methylphenoxy)-4-chloroaniline
CID 113315875
2-(2-bromophenoxy)-4-chloroaniline
CID 115469253
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511844
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
CID 104832170
2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
CID 115511828
5-bromo-2-(2-bromo-4-chlorophenoxy)aniline
CID 29302429
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571
2-(4-amino-2-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 66487930
2-(2-bromo-4-methoxyphenoxy)-5-chloroaniline
CID 113443527
4-bromo-2-(4-chloro-2-methylphenoxy)aniline
CID 65342319

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline (CID 115511836) is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline is Nc1ccc(Cl)cc1Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline?
The InChIKey is OZKMKMIWHFPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3NO/c14-9-5-7(13(16,17)18)1-4-11(9)20-12-6-8(15)2-3-10(12)19/h1-6H,19H2.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline?
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline has a molecular weight of 366.56 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline is sourced from PubChem (CID 115511836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).