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

C8H6BrF4NO — CID 131369969

IUPAC3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)c(CBr)c1F
InChIInChI=1S/C8H6BrF4NO/c9-3-4-6(15-8(11,12)13)2-1-5(14)7(4)10/h1-2H,3,14H2
InChIKeyYJEOVOSDEHLDIM-UHFFFAOYSA-N
MW288.04 g/mol
LogP3.20
Rot. Bonds2

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

3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline (PubChem CID 131369969) has the molecular formula C8H6BrF4NO and a molecular weight of 288.04 g/mol. Its IUPAC name is 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline
PubChem CID131369969
Molecular FormulaC8H6BrF4NO
Molecular Weight288.04 g/mol
Exact Mass286.96
IUPAC Name3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)c(CBr)c1F
InChIInChI=1S/C8H6BrF4NO/c9-3-4-6(15-8(11,12)13)2-1-5(14)7(4)10/h1-2H,3,14H2
InChIKeyYJEOVOSDEHLDIM-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
3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)pyridine
CID 130092114
2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline
CID 134630714
2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline
CID 119012318
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
4-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)pyridine
CID 130092126
3-(aminomethyl)-2-fluoro-6-(trifluoromethoxy)aniline
CID 134624109
2-(aminomethyl)-6-chloro-3-(trifluoromethoxy)aniline
CID 119001366
4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 119014137

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline (CID 131369969) is 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline is Nc1ccc(OC(F)(F)F)c(CBr)c1F.
What is the InChIKey of 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline?
The InChIKey is YJEOVOSDEHLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4NO/c9-3-4-6(15-8(11,12)13)2-1-5(14)7(4)10/h1-2H,3,14H2.
What are the key properties of 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline?
3-(bromomethyl)-2-fluoro-4-(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 3-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 131369969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).