N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine

C11H12F3NO2 — CID 167488970

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine
SMILESFCC(F)(F)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12F3NO2/c12-6-11(13,14)15-4-3-8-1-2-9-10(5-8)17-7-16-9/h1-2,5,15H,3-4,6-7H2
InChIKeyHXCFJBZXTBSYEX-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.11
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine (PubChem CID 167488970) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine
PubChem CID167488970
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine
SMILESFCC(F)(F)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12F3NO2/c12-6-11(13,14)15-4-3-8-1-2-9-10(5-8)17-7-16-9/h1-2,5,15H,3-4,6-7H2
InChIKeyHXCFJBZXTBSYEX-UHFFFAOYSA-N
XLogP2.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.11
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

2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
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
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
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]-1,2,2,2-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 N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine (CID 167488970) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine is FCC(F)(F)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine?
The InChIKey is HXCFJBZXTBSYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-6-11(13,14)15-4-3-8-1-2-9-10(5-8)17-7-16-9/h1-2,5,15H,3-4,6-7H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine has a molecular weight of 247.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine is sourced from PubChem (CID 167488970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).