4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol

C11H13BrF3NO — CID 107286675

IUPAC4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
SMILESOCCCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c12-8-3-4-9(11(13,14)15)10(7-8)16-5-1-2-6-17/h3-4,7,16-17H,1-2,5-6H2
InChIKeyZKCANGGYXGQRDA-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.65
Rot. Bonds5

About 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol

4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol (PubChem CID 107286675) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol.

Molecular Properties

Compound Name4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
PubChem CID107286675
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
SMILESOCCCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c12-8-3-4-9(11(13,14)15)10(7-8)16-5-1-2-6-17/h3-4,7,16-17H,1-2,5-6H2
InChIKeyZKCANGGYXGQRDA-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.65
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

5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
5-(5-bromo-2-chloroanilino)pentan-1-ol
CID 62914130
5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
CID 168959542
5-bromo-N-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 107286817
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 107285600
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
6-[4-amino-2-(trifluoromethyl)anilino]hexan-1-ol
CID 107843932

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol?
The IUPAC name of 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol (CID 107286675) is 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol.
What is the SMILES notation for 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol?
The canonical SMILES for 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol is OCCCCNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol?
The InChIKey is ZKCANGGYXGQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c12-8-3-4-9(11(13,14)15)10(7-8)16-5-1-2-6-17/h3-4,7,16-17H,1-2,5-6H2.
What are the key properties of 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol?
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol has a molecular weight of 312.13 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol is sourced from PubChem (CID 107286675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).