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

C14H11BrF3NO — CID 115511819

IUPAC4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2Br)ccc1N
InChIInChI=1S/C14H11BrF3NO/c1-8-6-10(3-4-12(8)19)20-13-5-2-9(7-11(13)15)14(16,17)18/h2-7H,19H2,1H3
InChIKeyGTWROFAGAVIKNR-UHFFFAOYSA-N
MW346.15 g/mol
LogP5.15
Rot. Bonds2

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

4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline (PubChem CID 115511819) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline.

Molecular Properties

Compound Name4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
PubChem CID115511819
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2Br)ccc1N
InChIInChI=1S/C14H11BrF3NO/c1-8-6-10(3-4-12(8)19)20-13-5-2-9(7-11(13)15)14(16,17)18/h2-7H,19H2,1H3
InChIKeyGTWROFAGAVIKNR-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]-6-methylaniline
CID 115511828
2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
CID 115511836
[4-[2-bromo-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 115512002
3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511844
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3-fluoroaniline
CID 104832170
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158
4-(2,5-difluorophenoxy)-2-methylaniline
CID 63268652
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline?
The IUPAC name of 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline (CID 115511819) is 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline.
What is the SMILES notation for 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline?
The canonical SMILES for 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline is Cc1cc(Oc2ccc(C(F)(F)F)cc2Br)ccc1N.
What is the InChIKey of 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline?
The InChIKey is GTWROFAGAVIKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-8-6-10(3-4-12(8)19)20-13-5-2-9(7-11(13)15)14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline?
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-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 4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline is sourced from PubChem (CID 115511819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).