3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline

C14H11BrF3NO — CID 115511829

IUPAC3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline
SMILESCc1ccc(N)cc1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H11BrF3NO/c1-8-2-4-10(19)7-13(8)20-12-5-3-9(6-11(12)15)14(16,17)18/h2-7H,19H2,1H3
InChIKeyRODDKHNSXHARMI-UHFFFAOYSA-N
MW346.15 g/mol
LogP5.15
Rot. Bonds2

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

3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline (PubChem CID 115511829) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline.

Molecular Properties

Compound Name3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline
PubChem CID115511829
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline
SMILESCc1ccc(N)cc1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H11BrF3NO/c1-8-2-4-10(19)7-13(8)20-12-5-3-9(6-11(12)15)14(16,17)18/h2-7H,19H2,1H3
InChIKeyRODDKHNSXHARMI-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

Benzo[b][1]benzoxepin-2-amine
CID 1382017
3-Benzyloxy-4-methyl-phenylamine
CID 2794625
3-Bromo-4-(4-(trifluoromethyl)phenoxy)aniline
CID 61719071
3-[4-(Trifluoromethyl)phenoxy]aniline
CID 13041868
4-Methyl-3-(1,1,2,2-tetrafluoroethoxy)aniline
CID 14011570
3-[2,4-Bis(trifluoromethyl)phenoxy]aniline
CID 17762173
3-[4-(1,1,2,2,3,3-Hexafluoropropyl)phenoxy]aniline
CID 18410404
4-Amino-2-(2,2,2-trifluoroethoxy)toluene
CID 18700079
3-Propoxy-4-(trifluoromethyl)aniline
CID 20755030
3-[4-(1,2,2,3,3,3-Hexafluoropropyl)phenoxy]aniline
CID 21647436
3-(2-Bromo-5-fluorophenoxy)aniline
CID 21918788
5-Benzyloxy-2-fluoro-4-methylaniline
CID 21991068

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline?
The IUPAC name of 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline (CID 115511829) is 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline.
What is the SMILES notation for 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline?
The canonical SMILES for 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline is Cc1ccc(N)cc1Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline?
The InChIKey is RODDKHNSXHARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-8-2-4-10(19)7-13(8)20-12-5-3-9(6-11(12)15)14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline?
3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-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 3-[2-bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline is sourced from PubChem (CID 115511829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).