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

C13H11BrFNO — CID 43436412

IUPAC4-(4-bromo-2-fluorophenoxy)-2-methylaniline
SMILESCc1cc(Oc2ccc(Br)cc2F)ccc1N
InChIInChI=1S/C13H11BrFNO/c1-8-6-10(3-4-12(8)16)17-13-5-2-9(14)7-11(13)15/h2-7H,16H2,1H3
InChIKeyGKWGVXPJKQVVGO-UHFFFAOYSA-N
MW296.14 g/mol
LogP4.27
Rot. Bonds2

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

4-(4-bromo-2-fluorophenoxy)-2-methylaniline (PubChem CID 43436412) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-2-methylaniline.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-2-methylaniline
PubChem CID43436412
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name4-(4-bromo-2-fluorophenoxy)-2-methylaniline
SMILESCc1cc(Oc2ccc(Br)cc2F)ccc1N
InChIInChI=1S/C13H11BrFNO/c1-8-6-10(3-4-12(8)16)17-13-5-2-9(14)7-11(13)15/h2-7H,16H2,1H3
InChIKeyGKWGVXPJKQVVGO-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 54.27
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

4-(2-fluorophenoxy)-2-methylaniline
CID 26190288
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
4-(6-bromonaphthalen-2-yl)oxy-2-methylaniline
CID 43436384
4-(2,5-difluorophenoxy)-2-methylaniline
CID 63268652
2-amino-4-(4-bromo-2-fluorophenoxy)benzenesulfonamide
CID 79467354
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
4-(4-bromo-2-fluorophenoxy)benzaldehyde
CID 15143249
2-bromo-4-(4-bromo-2-fluorophenoxy)benzenecarboximidamide
CID 107279544
5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
CID 102713808
4-[7-(4-amino-3-methylphenoxy)naphthalen-2-yl]oxy-2-methylaniline
CID 139654231
4-(2,4-dibromophenoxy)benzene-1,2-diamine
CID 106748492
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-methylaniline?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-methylaniline (CID 43436412) is 4-(4-bromo-2-fluorophenoxy)-2-methylaniline.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-2-methylaniline?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-2-methylaniline is Cc1cc(Oc2ccc(Br)cc2F)ccc1N.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-2-methylaniline?
The InChIKey is GKWGVXPJKQVVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-8-6-10(3-4-12(8)16)17-13-5-2-9(14)7-11(13)15/h2-7H,16H2,1H3.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-2-methylaniline?
4-(4-bromo-2-fluorophenoxy)-2-methylaniline has a molecular weight of 296.14 g/mol, XLogP of 4.27, 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)-2-methylaniline is sourced from PubChem (CID 43436412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).