N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline

C11H12F3NO2 — CID 81094868

IUPACN-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline
SMILESFc1cc(F)c(NCC2CCOCO2)c(F)c1
InChIInChI=1S/C11H12F3NO2/c12-7-3-9(13)11(10(14)4-7)15-5-8-1-2-16-6-17-8/h3-4,8,15H,1-2,5-6H2
InChIKeyOGOYOESNOHNMGX-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.28
Rot. Bonds3

About N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline

N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline (PubChem CID 81094868) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline
PubChem CID81094868
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline
SMILESFc1cc(F)c(NCC2CCOCO2)c(F)c1
InChIInChI=1S/C11H12F3NO2/c12-7-3-9(13)11(10(14)4-7)15-5-8-1-2-16-6-17-8/h3-4,8,15H,1-2,5-6H2
InChIKeyOGOYOESNOHNMGX-UHFFFAOYSA-N
XLogP2.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline (CID 81094868) is N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline is Fc1cc(F)c(NCC2CCOCO2)c(F)c1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline?
The InChIKey is OGOYOESNOHNMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-7-3-9(13)11(10(14)4-7)15-5-8-1-2-16-6-17-8/h3-4,8,15H,1-2,5-6H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline?
N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline has a molecular weight of 247.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline is sourced from PubChem (CID 81094868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).