N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline

C11H12F3NO2 — CID 81101688

IUPACN-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline
SMILESFc1cc(NCC2CCOCO2)cc(F)c1F
InChIInChI=1S/C11H12F3NO2/c12-9-3-7(4-10(13)11(9)14)15-5-8-1-2-16-6-17-8/h3-4,8,15H,1-2,5-6H2
InChIKeyBBBHOAYJJSQZAI-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.28
Rot. Bonds3

About N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline

N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline (PubChem CID 81101688) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline
PubChem CID81101688
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline
SMILESFc1cc(NCC2CCOCO2)cc(F)c1F
InChIInChI=1S/C11H12F3NO2/c12-9-3-7(4-10(13)11(9)14)15-5-8-1-2-16-6-17-8/h3-4,8,15H,1-2,5-6H2
InChIKeyBBBHOAYJJSQZAI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline (CID 81101688) is N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline is Fc1cc(NCC2CCOCO2)cc(F)c1F.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline?
The InChIKey is BBBHOAYJJSQZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-9-3-7(4-10(13)11(9)14)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)-3,4,5-trifluoroaniline?
N-(1,3-dioxan-4-ylmethyl)-3,4,5-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)-3,4,5-trifluoroaniline is sourced from PubChem (CID 81101688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).