2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline

C14H11BrF3NO2 — CID 102713939

IUPAC2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline
SMILESCc1ccc(Oc2ccc(OC(F)(F)F)c(Br)c2)c(N)c1
InChIInChI=1S/C14H11BrF3NO2/c1-8-2-4-13(11(19)6-8)20-9-3-5-12(10(15)7-9)21-14(16,17)18/h2-7H,19H2,1H3
InChIKeyLOHNJXQYERAONX-UHFFFAOYSA-N
MW362.15 g/mol
LogP5.03
Rot. Bonds3

About 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline

2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline (PubChem CID 102713939) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline
PubChem CID102713939
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline
SMILESCc1ccc(Oc2ccc(OC(F)(F)F)c(Br)c2)c(N)c1
InChIInChI=1S/C14H11BrF3NO2/c1-8-2-4-13(11(19)6-8)20-9-3-5-12(10(15)7-9)21-14(16,17)18/h2-7H,19H2,1H3
InChIKeyLOHNJXQYERAONX-UHFFFAOYSA-N
XLogP5.03
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.15
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-fluorophenoxy)-5-methylaniline
CID 83231708
4-(2-bromo-4-methylphenoxy)-2-methoxyaniline
CID 55232767
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-6-chloropyridin-3-amine
CID 102713947
5-methyl-2-naphthalen-2-yloxyaniline
CID 26189514
2-(4-chloro-3-fluorophenoxy)-5-methylaniline
CID 82716538
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
5-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 43349562
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-N-methylpyridin-2-amine
CID 102715111
2-amino-4-(2-bromo-4-methylphenoxy)benzenesulfonamide
CID 79467353
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline (CID 102713939) is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline is Cc1ccc(Oc2ccc(OC(F)(F)F)c(Br)c2)c(N)c1.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline?
The InChIKey is LOHNJXQYERAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c1-8-2-4-13(11(19)6-8)20-9-3-5-12(10(15)7-9)21-14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline?
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline has a molecular weight of 362.15 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline is sourced from PubChem (CID 102713939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).