2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline

C13H8BrF4N — CID 68834288

IUPAC2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C13H8BrF4N/c14-10-5-8(6-11(15)12(10)19)7-1-3-9(4-2-7)13(16,17)18/h1-6H,19H2
InChIKeyDMKOQJYBYUOYFA-UHFFFAOYSA-N
MW334.11 g/mol
LogP4.86
Rot. Bonds1

About 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline

2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 68834288) has the molecular formula C13H8BrF4N and a molecular weight of 334.11 g/mol. Its IUPAC name is 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
PubChem CID68834288
Molecular FormulaC13H8BrF4N
Molecular Weight334.11 g/mol
Exact Mass332.98
IUPAC Name2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C13H8BrF4N/c14-10-5-8(6-11(15)12(10)19)7-1-3-9(4-2-7)13(16,17)18/h1-6H,19H2
InChIKeyDMKOQJYBYUOYFA-UHFFFAOYSA-N
XLogP4.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline (CID 68834288) is 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline is Nc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is DMKOQJYBYUOYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4N/c14-10-5-8(6-11(15)12(10)19)7-1-3-9(4-2-7)13(16,17)18/h1-6H,19H2.
What are the key properties of 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline?
2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 334.11 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 68834288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).