2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine

C10H10F3NO2 — CID 167488935

IUPAC2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
SMILESFC(F)(F)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H10F3NO2/c11-10(12,13)14-4-3-7-1-2-8-9(5-7)16-6-15-8/h1-2,5,14H,3-4,6H2
InChIKeyFYFYRNSDINOFQZ-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.07
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine

2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine (PubChem CID 167488935) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
PubChem CID167488935
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
SMILESFC(F)(F)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H10F3NO2/c11-10(12,13)14-4-3-7-1-2-8-9(5-7)16-6-15-8/h1-2,5,14H,3-4,6H2
InChIKeyFYFYRNSDINOFQZ-UHFFFAOYSA-N
XLogP2.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine
CID 167488970
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine (CID 167488935) is 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine is FC(F)(F)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine?
The InChIKey is FYFYRNSDINOFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c11-10(12,13)14-4-3-7-1-2-8-9(5-7)16-6-15-8/h1-2,5,14H,3-4,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine?
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine has a molecular weight of 233.19 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine is sourced from PubChem (CID 167488935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).