5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline

C12H15BrFN — CID 107591926

IUPAC5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(Br)c(F)cc1C
InChIInChI=1S/C12H15BrFN/c1-8(2)4-5-15-12-7-10(13)11(14)6-9(12)3/h6-7,15H,1,4-5H2,2-3H3
InChIKeyIHQVLSWYUSSSJI-UHFFFAOYSA-N
MW272.16 g/mol
LogP4.27
Rot. Bonds4

About 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline

5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline (PubChem CID 107591926) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
PubChem CID107591926
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(Br)c(F)cc1C
InChIInChI=1S/C12H15BrFN/c1-8(2)4-5-15-12-7-10(13)11(14)6-9(12)3/h6-7,15H,1,4-5H2,2-3H3
InChIKeyIHQVLSWYUSSSJI-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 54.27
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

4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
CID 114472052
2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline
CID 114472022
N-[2-(4-bromo-5-fluoro-2-methylanilino)ethyl]acetamide
CID 107530080
2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol
CID 107592068
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
2-(5-bromo-4-fluoro-2-methylanilino)-1-(2,4-difluorophenyl)ethanol
CID 107591968
5-bromo-4-fluoro-N-(2-methoxypropyl)-2-methylaniline
CID 107592069
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544
5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline (CID 107591926) is 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline is C=C(C)CCNc1cc(Br)c(F)cc1C.
What is the InChIKey of 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline?
The InChIKey is IHQVLSWYUSSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-8(2)4-5-15-12-7-10(13)11(14)6-9(12)3/h6-7,15H,1,4-5H2,2-3H3.
What are the key properties of 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline?
5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline has a molecular weight of 272.16 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 107591926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).