4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline

C13H15BrF3NO2 — CID 103193120

IUPAC4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCCC1CCCO1
InChIInChI=1S/C13H15BrF3NO2/c14-9-3-4-11(12(8-9)20-13(15,16)17)18-6-5-10-2-1-7-19-10/h3-4,8,10,18H,1-2,5-7H2
InChIKeyRXUJLCNLDDFJMH-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.33
Rot. Bonds5

About 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline

4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline (PubChem CID 103193120) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline
PubChem CID103193120
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCCC1CCCO1
InChIInChI=1S/C13H15BrF3NO2/c14-9-3-4-11(12(8-9)20-13(15,16)17)18-6-5-10-2-1-7-19-10/h3-4,8,10,18H,1-2,5-7H2
InChIKeyRXUJLCNLDDFJMH-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192873
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
4-bromo-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192846
2-bromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181267
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
4-bromo-2,6-difluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65467440
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
2,4,6-tribromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163343
3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975836
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline (CID 103193120) is 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)ccc1NCCC1CCCO1.
What is the InChIKey of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline?
The InChIKey is RXUJLCNLDDFJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c14-9-3-4-11(12(8-9)20-13(15,16)17)18-6-5-10-2-1-7-19-10/h3-4,8,10,18H,1-2,5-7H2.
What are the key properties of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline has a molecular weight of 354.17 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).