4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline

C12H13BrF3NO — CID 107900413

IUPAC4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
SMILESCC(C)=CCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO/c1-8(2)5-6-17-10-4-3-9(13)7-11(10)18-12(14,15)16/h3-5,7,17H,6H2,1-2H3
InChIKeyLKLDMZFFSTYGAI-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline

4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline (PubChem CID 107900413) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
PubChem CID107900413
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
SMILESCC(C)=CCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO/c1-8(2)5-6-17-10-4-3-9(13)7-11(10)18-12(14,15)16/h3-5,7,17H,6H2,1-2H3
InChIKeyLKLDMZFFSTYGAI-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
3-[4-bromo-2-(trifluoromethoxy)anilino]-2-methylpropanamide
CID 103193128

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline (CID 107900413) is 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline is CC(C)=CCNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline?
The InChIKey is LKLDMZFFSTYGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8(2)5-6-17-10-4-3-9(13)7-11(10)18-12(14,15)16/h3-5,7,17H,6H2,1-2H3.
What are the key properties of 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline?
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline has a molecular weight of 324.14 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 107900413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).