N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline

C14H11F2NO2 — CID 784373

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline
SMILESFc1ccc(NCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H11F2NO2/c15-11-3-2-10(6-12(11)16)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyFGVRQTRDDIINEB-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.31
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline

N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline (PubChem CID 784373) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline
PubChem CID784373
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline
SMILESFc1ccc(NCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H11F2NO2/c15-11-3-2-10(6-12(11)16)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyFGVRQTRDDIINEB-UHFFFAOYSA-N
XLogP3.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline (CID 784373) is N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline is Fc1ccc(NCc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline?
The InChIKey is FGVRQTRDDIINEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-11-3-2-10(6-12(11)16)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline?
N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline has a molecular weight of 263.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluoroaniline is sourced from PubChem (CID 784373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).