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

C13H15BrF3NO — CID 63181802

IUPAC4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCCC1CCCO1
InChIInChI=1S/C13H15BrF3NO/c14-9-3-4-12(11(8-9)13(15,16)17)18-6-5-10-2-1-7-19-10/h3-4,8,10,18H,1-2,5-7H2
InChIKeyGPPHMVWJPBPXNN-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.45
Rot. Bonds4

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

4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 63181802) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID63181802
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCCC1CCCO1
InChIInChI=1S/C13H15BrF3NO/c14-9-3-4-12(11(8-9)13(15,16)17)18-6-5-10-2-1-7-19-10/h3-4,8,10,18H,1-2,5-7H2
InChIKeyGPPHMVWJPBPXNN-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline (CID 63181802) is 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCCC1CCCO1.
What is the InChIKey of 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is GPPHMVWJPBPXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-9-3-4-12(11(8-9)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-(trifluoromethyl)aniline?
4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 338.17 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63181802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).