2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline

C8H6BrF4N — CID 134630714

IUPAC2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(F)c1CBr
InChIInChI=1S/C8H6BrF4N/c9-3-4-6(14)2-1-5(7(4)10)8(11,12)13/h1-2H,3,14H2
InChIKeyOTXFIUGPCOTVGH-UHFFFAOYSA-N
MW272.04 g/mol
LogP3.32
Rot. Bonds1

About 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline

2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline (PubChem CID 134630714) has the molecular formula C8H6BrF4N and a molecular weight of 272.04 g/mol. Its IUPAC name is 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline
PubChem CID134630714
Molecular FormulaC8H6BrF4N
Molecular Weight272.04 g/mol
Exact Mass270.96
IUPAC Name2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(F)c1CBr
InChIInChI=1S/C8H6BrF4N/c9-3-4-6(14)2-1-5(7(4)10)8(11,12)13/h1-2H,3,14H2
InChIKeyOTXFIUGPCOTVGH-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline (CID 134630714) is 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)c(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is OTXFIUGPCOTVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4N/c9-3-4-6(14)2-1-5(7(4)10)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline?
2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 272.04 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 134630714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).