2-bromo-N-[3-(trifluoromethyl)phenyl]aniline

C13H9BrF3N — CID 13052759

IUPAC2-bromo-N-[3-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1cccc(Nc2ccccc2Br)c1
InChIInChI=1S/C13H9BrF3N/c14-11-6-1-2-7-12(11)18-10-5-3-4-9(8-10)13(15,16)17/h1-8,18H
InChIKeyUJBIBLAIZTVPPQ-UHFFFAOYSA-N
MW316.12 g/mol
LogP5.21
Rot. Bonds2

About 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline

2-bromo-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 13052759) has the molecular formula C13H9BrF3N and a molecular weight of 316.12 g/mol. Its IUPAC name is 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID13052759
Molecular FormulaC13H9BrF3N
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name2-bromo-N-[3-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1cccc(Nc2ccccc2Br)c1
InChIInChI=1S/C13H9BrF3N/c14-11-6-1-2-7-12(11)18-10-5-3-4-9(8-10)13(15,16)17/h1-8,18H
InChIKeyUJBIBLAIZTVPPQ-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.12
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline (CID 13052759) is 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline is FC(F)(F)c1cccc(Nc2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is UJBIBLAIZTVPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N/c14-11-6-1-2-7-12(11)18-10-5-3-4-9(8-10)13(15,16)17/h1-8,18H.
What are the key properties of 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline?
2-bromo-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 316.12 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 13052759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).