4-bromo-N-methyl-2-(trifluoromethoxy)aniline

C8H7BrF3NO — CID 59454361

IUPAC4-bromo-N-methyl-2-(trifluoromethoxy)aniline
SMILESCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H7BrF3NO/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4,13H,1H3
InChIKeyPUBVCDYJJVBGBP-UHFFFAOYSA-N
MW270.05 g/mol
LogP3.39
Rot. Bonds2

About 4-bromo-N-methyl-2-(trifluoromethoxy)aniline

4-bromo-N-methyl-2-(trifluoromethoxy)aniline (PubChem CID 59454361) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-(trifluoromethoxy)aniline
PubChem CID59454361
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name4-bromo-N-methyl-2-(trifluoromethoxy)aniline
SMILESCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H7BrF3NO/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4,13H,1H3
InChIKeyPUBVCDYJJVBGBP-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-methyl-2-(trifluoromethoxy)aniline (CID 59454361) is 4-bromo-N-methyl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-(trifluoromethoxy)aniline is CNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-methyl-2-(trifluoromethoxy)aniline?
The InChIKey is PUBVCDYJJVBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4,13H,1H3.
What are the key properties of 4-bromo-N-methyl-2-(trifluoromethoxy)aniline?
4-bromo-N-methyl-2-(trifluoromethoxy)aniline has a molecular weight of 270.05 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 59454361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).