2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline

C14H11BrF3NO — CID 115511828

IUPAC2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
SMILESCc1cccc(Oc2ccc(C(F)(F)F)cc2Br)c1N
InChIInChI=1S/C14H11BrF3NO/c1-8-3-2-4-12(13(8)19)20-11-6-5-9(7-10(11)15)14(16,17)18/h2-7H,19H2,1H3
InChIKeyPJWPUPMJRCHCRD-UHFFFAOYSA-N
MW346.15 g/mol
LogP5.15
Rot. Bonds2

About 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline

2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline (PubChem CID 115511828) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
PubChem CID115511828
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
SMILESCc1cccc(Oc2ccc(C(F)(F)F)cc2Br)c1N
InChIInChI=1S/C14H11BrF3NO/c1-8-3-2-4-12(13(8)19)20-11-6-5-9(7-10(11)15)14(16,17)18/h2-7H,19H2,1H3
InChIKeyPJWPUPMJRCHCRD-UHFFFAOYSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.15
LogP ≤ 55.15
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

2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511844
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
CID 104832170
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
CID 115511836
2-methyl-6-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437992
[2-(2-bromo-4-methylphenoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43528674
2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331321
[2-(2-bromophenoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43528602
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-(2-fluorophenoxy)-6-methylaniline
CID 20513508
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline (CID 115511828) is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline is Cc1cccc(Oc2ccc(C(F)(F)F)cc2Br)c1N.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline?
The InChIKey is PJWPUPMJRCHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-8-3-2-4-12(13(8)19)20-11-6-5-9(7-10(11)15)14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline?
2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline has a molecular weight of 346.15 g/mol, XLogP of 5.15, 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]-6-methylaniline is sourced from PubChem (CID 115511828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).