N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline

C15H13F2NO3 — CID 43698950

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline
SMILESFC(F)Oc1cccc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13F2NO3/c16-15(17)21-12-3-1-2-11(7-12)18-8-10-4-5-13-14(6-10)20-9-19-13/h1-7,15,18H,8-9H2
InChIKeyNMCLKUDFBPUSFT-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.63
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline

N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline (PubChem CID 43698950) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline
PubChem CID43698950
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline
SMILESFC(F)Oc1cccc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13F2NO3/c16-15(17)21-12-3-1-2-11(7-12)18-8-10-4-5-13-14(6-10)20-9-19-13/h1-7,15,18H,8-9H2
InChIKeyNMCLKUDFBPUSFT-UHFFFAOYSA-N
XLogP3.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline (CID 43698950) is N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline is FC(F)Oc1cccc(NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline?
The InChIKey is NMCLKUDFBPUSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-15(17)21-12-3-1-2-11(7-12)18-8-10-4-5-13-14(6-10)20-9-19-13/h1-7,15,18H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline?
N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline has a molecular weight of 293.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline is sourced from PubChem (CID 43698950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).