4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline

C13H17BrF3NO — CID 55197332

IUPAC4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline
SMILESCCCCOCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-2-3-7-19-8-6-18-12-5-4-10(14)9-11(12)13(15,16)17/h4-5,9,18H,2-3,6-8H2,1H3
InChIKeyCXDPHTCJOFWLDI-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.70
Rot. Bonds7

About 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline (PubChem CID 55197332) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline
PubChem CID55197332
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline
SMILESCCCCOCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-2-3-7-19-8-6-18-12-5-4-10(14)9-11(12)13(15,16)17/h4-5,9,18H,2-3,6-8H2,1H3
InChIKeyCXDPHTCJOFWLDI-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline (CID 55197332) is 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline is CCCCOCCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline?
The InChIKey is CXDPHTCJOFWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-2-3-7-19-8-6-18-12-5-4-10(14)9-11(12)13(15,16)17/h4-5,9,18H,2-3,6-8H2,1H3.
What are the key properties of 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline has a molecular weight of 340.18 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 55197332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).