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

C12H15F2NO2 — CID 82818649

IUPACN-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCC2CCOCO2)c1F
InChIInChI=1S/C12H15F2NO2/c1-8-2-3-10(13)12(11(8)14)15-6-9-4-5-16-7-17-9/h2-3,9,15H,4-7H2,1H3
InChIKeyJNCFOZRGFDFALH-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.45
Rot. Bonds3

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

N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline (PubChem CID 82818649) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
PubChem CID82818649
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCC2CCOCO2)c1F
InChIInChI=1S/C12H15F2NO2/c1-8-2-3-10(13)12(11(8)14)15-6-9-4-5-16-7-17-9/h2-3,9,15H,4-7H2,1H3
InChIKeyJNCFOZRGFDFALH-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.45
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)-2,6-difluoro-3-methylaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline (CID 82818649) is N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCC2CCOCO2)c1F.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline?
The InChIKey is JNCFOZRGFDFALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-8-2-3-10(13)12(11(8)14)15-6-9-4-5-16-7-17-9/h2-3,9,15H,4-7H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline?
N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline has a molecular weight of 243.25 g/mol, XLogP of 2.45, 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)-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82818649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).