5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline

C12H12BrF6N — CID 107286470

IUPAC5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
SMILESFC(F)(F)CCCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H12BrF6N/c13-8-3-4-9(12(17,18)19)10(7-8)20-6-2-1-5-11(14,15)16/h3-4,7,20H,1-2,5-6H2
InChIKeyNVVUZPBKGLILNQ-UHFFFAOYSA-N
MW364.13 g/mol
LogP5.61
Rot. Bonds5

About 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline

5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline (PubChem CID 107286470) has the molecular formula C12H12BrF6N and a molecular weight of 364.13 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
PubChem CID107286470
Molecular FormulaC12H12BrF6N
Molecular Weight364.13 g/mol
Exact Mass363.01
IUPAC Name5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
SMILESFC(F)(F)CCCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H12BrF6N/c13-8-3-4-9(12(17,18)19)10(7-8)20-6-2-1-5-11(14,15)16/h3-4,7,20H,1-2,5-6H2
InChIKeyNVVUZPBKGLILNQ-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.13
LogP ≤ 55.61
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

4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613
5-bromo-N-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 107286817
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline?
The IUPAC name of 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline (CID 107286470) is 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline is FC(F)(F)CCCCNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline?
The InChIKey is NVVUZPBKGLILNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF6N/c13-8-3-4-9(12(17,18)19)10(7-8)20-6-2-1-5-11(14,15)16/h3-4,7,20H,1-2,5-6H2.
What are the key properties of 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline?
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline has a molecular weight of 364.13 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline is sourced from PubChem (CID 107286470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).