4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline

C12H15BrF3NO — CID 54957804

IUPAC4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline
SMILESCC(C)OCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-8(2)18-6-5-17-11-4-3-9(13)7-10(11)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyHEEVVTBGGPWXCS-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.30
Rot. Bonds5

About 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline (PubChem CID 54957804) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline
PubChem CID54957804
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline
SMILESCC(C)OCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-8(2)18-6-5-17-11-4-3-9(13)7-10(11)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyHEEVVTBGGPWXCS-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.30
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-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline (CID 54957804) is 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline is CC(C)OCCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline?
The InChIKey is HEEVVTBGGPWXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-8(2)18-6-5-17-11-4-3-9(13)7-10(11)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline has a molecular weight of 326.16 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54957804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).