2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline

C11H12BrF2N — CID 114472022

IUPAC2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H12BrF2N/c1-7(2)3-4-15-11-9(12)5-8(13)6-10(11)14/h5-6,15H,1,3-4H2,2H3
InChIKeyAOEWUPJGIMSBGB-UHFFFAOYSA-N
MW276.12 g/mol
LogP4.11
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline

2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline (PubChem CID 114472022) has the molecular formula C11H12BrF2N and a molecular weight of 276.12 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline
PubChem CID114472022
Molecular FormulaC11H12BrF2N
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H12BrF2N/c1-7(2)3-4-15-11-9(12)5-8(13)6-10(11)14/h5-6,15H,1,3-4H2,2H3
InChIKeyAOEWUPJGIMSBGB-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
2-bromo-N-ethyl-4,6-difluoroaniline
CID 43347584
2-bromo-4,6-difluoro-N-pentylaniline
CID 43347538
5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
CID 107591926
2-[2-(2-bromo-4,6-difluoroanilino)ethoxy]ethanol
CID 61070702
N-(2-bromo-4,6-difluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525080
(2S)-1-(2-bromo-4,6-difluoroanilino)propan-2-ol
CID 106931841
2-(2-bromo-4,6-difluoroanilino)acetonitrile
CID 43168321
5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
CID 114472052
2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline
CID 81093418
5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063638
2-bromo-N-[(2,4-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43168292

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline (CID 114472022) is 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline is C=C(C)CCNc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline?
The InChIKey is AOEWUPJGIMSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N/c1-7(2)3-4-15-11-9(12)5-8(13)6-10(11)14/h5-6,15H,1,3-4H2,2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline?
2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline has a molecular weight of 276.12 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 114472022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).