4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline

C12H13BrF3NO2 — CID 103192873

IUPAC4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCC1CCOC1
InChIInChI=1S/C12H13BrF3NO2/c13-9-1-2-10(11(5-9)19-12(14,15)16)17-6-8-3-4-18-7-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyKYCIJTXEBRULPR-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.80
Rot. Bonds4

About 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline

4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline (PubChem CID 103192873) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
PubChem CID103192873
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCC1CCOC1
InChIInChI=1S/C12H13BrF3NO2/c13-9-1-2-10(11(5-9)19-12(14,15)16)17-6-8-3-4-18-7-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyKYCIJTXEBRULPR-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline (CID 103192873) is 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)ccc1NCC1CCOC1.
What is the InChIKey of 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline?
The InChIKey is KYCIJTXEBRULPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c13-9-1-2-10(11(5-9)19-12(14,15)16)17-6-8-3-4-18-7-8/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline?
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline has a molecular weight of 340.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103192873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).