2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline

C8H6BrF4NO — CID 119012318

IUPAC2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)cc(F)c1CBr
InChIInChI=1S/C8H6BrF4NO/c9-3-5-6(10)1-4(2-7(5)14)15-8(11,12)13/h1-2H,3,14H2
InChIKeyLGVMQTRWBYWQMU-UHFFFAOYSA-N
MW288.04 g/mol
LogP3.20
Rot. Bonds2

About 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline

2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline (PubChem CID 119012318) has the molecular formula C8H6BrF4NO and a molecular weight of 288.04 g/mol. Its IUPAC name is 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline
PubChem CID119012318
Molecular FormulaC8H6BrF4NO
Molecular Weight288.04 g/mol
Exact Mass286.96
IUPAC Name2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)cc(F)c1CBr
InChIInChI=1S/C8H6BrF4NO/c9-3-5-6(10)1-4(2-7(5)14)15-8(11,12)13/h1-2H,3,14H2
InChIKeyLGVMQTRWBYWQMU-UHFFFAOYSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(bromomethyl)-5-fluoro-3-(trifluoromethoxy)aniline
CID 119011828
2-amino-6-fluoro-4-(trifluoromethoxy)benzamide
CID 119008473
2-amino-6-fluoro-4-(trifluoromethoxy)benzaldehyde
CID 118991858
3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline
CID 131369969
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene
CID 118975363
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
CID 118807866
[3-amino-2-chloro-5-(trifluoromethoxy)phenyl]methanol
CID 131260902
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
4-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)pyridine
CID 130092126

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline (CID 119012318) is 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline is Nc1cc(OC(F)(F)F)cc(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline?
The InChIKey is LGVMQTRWBYWQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4NO/c9-3-5-6(10)1-4(2-7(5)14)15-8(11,12)13/h1-2H,3,14H2.
What are the key properties of 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline?
2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline has a molecular weight of 288.04 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 119012318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).