4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline

C13H8BrF4NO — CID 83232506

IUPAC4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(F)c(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C13H8BrF4NO/c14-10-6-8(1-3-11(10)15)20-7-2-4-12(19)9(5-7)13(16,17)18/h1-6H,19H2
InChIKeyDRLCXXZABRIIOE-UHFFFAOYSA-N
MW350.11 g/mol
LogP4.98
Rot. Bonds2

About 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline

4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline (PubChem CID 83232506) has the molecular formula C13H8BrF4NO and a molecular weight of 350.11 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
PubChem CID83232506
Molecular FormulaC13H8BrF4NO
Molecular Weight350.11 g/mol
Exact Mass348.97
IUPAC Name4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(F)c(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C13H8BrF4NO/c14-10-6-8(1-3-11(10)15)20-7-2-4-12(19)9(5-7)13(16,17)18/h1-6H,19H2
InChIKeyDRLCXXZABRIIOE-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline (CID 83232506) is 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(F)c(Br)c2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline?
The InChIKey is DRLCXXZABRIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4NO/c14-10-6-8(1-3-11(10)15)20-7-2-4-12(19)9(5-7)13(16,17)18/h1-6H,19H2.
What are the key properties of 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline?
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline 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 4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 83232506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).