2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline

C8H6BrClF3N — CID 119017440

IUPAC2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(Cl)c1CBr
InChIInChI=1S/C8H6BrClF3N/c9-3-5-6(10)1-4(2-7(5)14)8(11,12)13/h1-2H,3,14H2
InChIKeyQTOJJICYKDLWMD-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.84
Rot. Bonds1

About 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline

2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline (PubChem CID 119017440) has the molecular formula C8H6BrClF3N and a molecular weight of 288.49 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline
PubChem CID119017440
Molecular FormulaC8H6BrClF3N
Molecular Weight288.49 g/mol
Exact Mass286.93
IUPAC Name2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(Cl)c1CBr
InChIInChI=1S/C8H6BrClF3N/c9-3-5-6(10)1-4(2-7(5)14)8(11,12)13/h1-2H,3,14H2
InChIKeyQTOJJICYKDLWMD-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.84
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

[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]methanamine
CID 171014285
N-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]thiohydroxylamine
CID 150390045
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
2-chloro-3,5-bis(trifluoromethyl)aniline
CID 2757429
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 170873830
2-(bromomethyl)-3-chloro-6-(trifluoromethyl)aniline
CID 118998697
[2-amino-3-chloro-5-(trifluoromethyl)phenyl]methanol
CID 119020502
2-(3-bromoprop-1-enyl)-1,3-dichloro-5-(trifluoromethyl)benzene
CID 169476243
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
CID 144833057
[2,6-dichloro-4-(trifluoromethyl)phenyl]boranuide
CID 172878584
N'-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanediamine
CID 58121577

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline (CID 119017440) is 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)cc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline?
The InChIKey is QTOJJICYKDLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF3N/c9-3-5-6(10)1-4(2-7(5)14)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline?
2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline has a molecular weight of 288.49 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 119017440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).