3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline

C8H6Br2F3N — CID 119024913

IUPAC3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline
SMILESNc1c(CBr)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C8H6Br2F3N/c9-3-4-1-2-5(10)6(7(4)14)8(11,12)13/h1-2H,3,14H2
InChIKeySLBAJTPCAVNJCC-UHFFFAOYSA-N
MW332.95 g/mol
LogP3.94
Rot. Bonds1

About 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline

3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline (PubChem CID 119024913) has the molecular formula C8H6Br2F3N and a molecular weight of 332.95 g/mol. Its IUPAC name is 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline
PubChem CID119024913
Molecular FormulaC8H6Br2F3N
Molecular Weight332.95 g/mol
Exact Mass330.88
IUPAC Name3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline
SMILESNc1c(CBr)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C8H6Br2F3N/c9-3-4-1-2-5(10)6(7(4)14)8(11,12)13/h1-2H,3,14H2
InChIKeySLBAJTPCAVNJCC-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.95
LogP ≤ 53.94
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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Related Compounds

6-(aminomethyl)-3-bromo-2-(trifluoromethyl)aniline
CID 119012273
6-(bromomethyl)-3-fluoro-2-(trifluoromethyl)aniline
CID 131115755
3-bromo-6-(bromomethyl)benzene-1,2-diamine
CID 163970562
3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline
CID 130775202
2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002696
4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline
CID 130776372
1-bromo-2,3,4-tris(trifluoromethyl)benzene
CID 18349903
1,3-dibromo-2-(trifluoromethyl)benzene
CID 56604724
[2-amino-3,4-bis(trifluoromethyl)phenyl]methanol
CID 119023402
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
1-bromo-3-[3-bromo-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616492
4-bromo-3-(chloromethyl)-2-(trifluoromethyl)aniline
CID 131070740

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline (CID 119024913) is 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline is Nc1c(CBr)ccc(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline?
The InChIKey is SLBAJTPCAVNJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F3N/c9-3-4-1-2-5(10)6(7(4)14)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline?
3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline has a molecular weight of 332.95 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 119024913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).