3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline

C11H13BrF3N — CID 107583136

IUPAC3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
SMILESCc1cc(Br)cc(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-8-5-9(12)7-10(6-8)16-4-2-3-11(13,14)15/h5-7,16H,2-4H2,1H3
InChIKeyILFHVBRVENMRNZ-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.51
Rot. Bonds4

About 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline

3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 107583136) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
PubChem CID107583136
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
SMILESCc1cc(Br)cc(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-8-5-9(12)7-10(6-8)16-4-2-3-11(13,14)15/h5-7,16H,2-4H2,1H3
InChIKeyILFHVBRVENMRNZ-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513789
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312
4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592
3,5-difluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513493
4-(3-bromo-5-methylanilino)-N'-hydroxybutanimidamide
CID 107584120
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
N-[2-(3-bromo-5-methylanilino)ethyl]acetamide
CID 107583175
2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline (CID 107583136) is 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline is Cc1cc(Br)cc(NCCCC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is ILFHVBRVENMRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-8-5-9(12)7-10(6-8)16-4-2-3-11(13,14)15/h5-7,16H,2-4H2,1H3.
What are the key properties of 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 296.13 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 107583136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).