2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline

C13H8BrF4NO — CID 104832170

IUPAC2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
SMILESNc1cccc(F)c1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H8BrF4NO/c14-8-6-7(13(16,17)18)4-5-11(8)20-12-9(15)2-1-3-10(12)19/h1-6H,19H2
InChIKeyYXJWFIIKQVJJAV-UHFFFAOYSA-N
MW350.11 g/mol
LogP4.98
Rot. Bonds2

About 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline

2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline (PubChem CID 104832170) has the molecular formula C13H8BrF4NO and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
PubChem CID104832170
Molecular FormulaC13H8BrF4NO
Molecular Weight350.11 g/mol
Exact Mass348.97
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
SMILESNc1cccc(F)c1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H8BrF4NO/c14-8-6-7(13(16,17)18)4-5-11(8)20-12-9(15)2-1-3-10(12)19/h1-6H,19H2
InChIKeyYXJWFIIKQVJJAV-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 54.98
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

3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511844
2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
CID 115511836
2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
CID 115511828
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
2-(2-bromo-6-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337204
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177
2-(4-amino-2-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 66487930
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
2-[(3,5-dibromo-2-pyridinyl)oxy]-3-fluoroaniline
CID 113458300
2-(3,5-difluorophenoxy)-3-fluoroaniline
CID 112740565
[4-[2-bromo-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 115512002

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline (CID 104832170) is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline is Nc1cccc(F)c1Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline?
The InChIKey is YXJWFIIKQVJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4NO/c14-8-6-7(13(16,17)18)4-5-11(8)20-12-9(15)2-1-3-10(12)19/h1-6H,19H2.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline?
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline has a molecular weight of 350.11 g/mol, XLogP of 4.98, 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]-3-fluoroaniline is sourced from PubChem (CID 104832170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).