N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C13H16F3NO3 — CID 62906637

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)8-18-5-1-4-17-7-10-2-3-11-12(6-10)20-9-19-11/h2-3,6,17H,1,4-5,7-9H2
InChIKeyWRKGKGLRAZJBII-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.47
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 62906637) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID62906637
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)8-18-5-1-4-17-7-10-2-3-11-12(6-10)20-9-19-11/h2-3,6,17H,1,4-5,7-9H2
InChIKeyWRKGKGLRAZJBII-UHFFFAOYSA-N
XLogP2.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]phenol
CID 113222790
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111845133
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60870690
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 3769404

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 62906637) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is FC(F)(F)COCCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is WRKGKGLRAZJBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-13(15,16)8-18-5-1-4-17-7-10-2-3-11-12(6-10)20-9-19-11/h2-3,6,17H,1,4-5,7-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 291.27 g/mol, XLogP of 2.47, 7 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-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 62906637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).