4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline

C13H10BrF2NO — CID 66766834

IUPAC4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline
SMILESCc1cc(Oc2ccc(Br)cc2F)c(F)cc1N
InChIInChI=1S/C13H10BrF2NO/c1-7-4-13(10(16)6-11(7)17)18-12-3-2-8(14)5-9(12)15/h2-6H,17H2,1H3
InChIKeyQQGASDUNUSWZNJ-UHFFFAOYSA-N
MW314.13 g/mol
LogP4.41
Rot. Bonds2

About 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline

4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline (PubChem CID 66766834) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline
PubChem CID66766834
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline
SMILESCc1cc(Oc2ccc(Br)cc2F)c(F)cc1N
InChIInChI=1S/C13H10BrF2NO/c1-7-4-13(10(16)6-11(7)17)18-12-3-2-8(14)5-9(12)15/h2-6H,17H2,1H3
InChIKeyQQGASDUNUSWZNJ-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 54.41
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-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline (CID 66766834) is 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline is Cc1cc(Oc2ccc(Br)cc2F)c(F)cc1N.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline?
The InChIKey is QQGASDUNUSWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c1-7-4-13(10(16)6-11(7)17)18-12-3-2-8(14)5-9(12)15/h2-6H,17H2,1H3.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline?
4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline has a molecular weight of 314.13 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-5-fluoro-2-methylaniline is sourced from PubChem (CID 66766834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).