6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid

C13H15BrF3NO2 — CID 65489628

IUPAC6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
SMILESO=C(O)CCCCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO2/c14-10-6-9(13(15,16)17)7-11(8-10)18-5-3-1-2-4-12(19)20/h6-8,18H,1-5H2,(H,19,20)
InChIKeyNJJFLDVZRMRVGT-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.52
Rot. Bonds7

About 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid

6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid (PubChem CID 65489628) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid.

Molecular Properties

Compound Name6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
PubChem CID65489628
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
SMILESO=C(O)CCCCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO2/c14-10-6-9(13(15,16)17)7-11(8-10)18-5-3-1-2-4-12(19)20/h6-8,18H,1-5H2,(H,19,20)
InChIKeyNJJFLDVZRMRVGT-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 65490995
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
4-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]butanamide
CID 65491997
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
2-[3-bromo-5-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 65490633
3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 103252433
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427

Frequently Asked Questions

What is the IUPAC name of 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid?
The IUPAC name of 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid (CID 65489628) is 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid.
What is the SMILES notation for 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid?
The canonical SMILES for 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid is O=C(O)CCCCCNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid?
The InChIKey is NJJFLDVZRMRVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c14-10-6-9(13(15,16)17)7-11(8-10)18-5-3-1-2-4-12(19)20/h6-8,18H,1-5H2,(H,19,20).
What are the key properties of 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid?
6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid has a molecular weight of 354.17 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid is sourced from PubChem (CID 65489628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).