5-bromo-N-butyl-2-(trifluoromethyl)aniline

C11H13BrF3N — CID 107285846

IUPAC5-bromo-N-butyl-2-(trifluoromethyl)aniline
SMILESCCCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N/c1-2-3-6-16-10-7-8(12)4-5-9(10)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyNIVYNQXGYSABQT-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.68
Rot. Bonds4

About 5-bromo-N-butyl-2-(trifluoromethyl)aniline

5-bromo-N-butyl-2-(trifluoromethyl)aniline (PubChem CID 107285846) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 5-bromo-N-butyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-butyl-2-(trifluoromethyl)aniline
PubChem CID107285846
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name5-bromo-N-butyl-2-(trifluoromethyl)aniline
SMILESCCCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N/c1-2-3-6-16-10-7-8(12)4-5-9(10)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyNIVYNQXGYSABQT-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
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

5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
CID 107286594
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
CID 107286657
5-bromo-N-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 107286817
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-butyl-2-(trifluoromethyl)aniline (CID 107285846) is 5-bromo-N-butyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-butyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-butyl-2-(trifluoromethyl)aniline is CCCCNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-butyl-2-(trifluoromethyl)aniline?
The InChIKey is NIVYNQXGYSABQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-2-3-6-16-10-7-8(12)4-5-9(10)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of 5-bromo-N-butyl-2-(trifluoromethyl)aniline?
5-bromo-N-butyl-2-(trifluoromethyl)aniline has a molecular weight of 296.13 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107285846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).