N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C13H16F3NO4 — CID 115581098

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1cc(CNCCOCC(F)(F)F)cc2c1OCO2
InChIInChI=1S/C13H16F3NO4/c1-18-10-4-9(5-11-12(10)21-8-20-11)6-17-2-3-19-7-13(14,15)16/h4-5,17H,2-3,6-8H2,1H3
InChIKeyFJEANCVLGHMCTJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.09
Rot. Bonds7

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 115581098) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID115581098
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1cc(CNCCOCC(F)(F)F)cc2c1OCO2
InChIInChI=1S/C13H16F3NO4/c1-18-10-4-9(5-11-12(10)21-8-20-11)6-17-2-3-19-7-13(14,15)16/h4-5,17H,2-3,6-8H2,1H3
InChIKeyFJEANCVLGHMCTJ-UHFFFAOYSA-N
XLogP2.09
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 61170870
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60590100

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 115581098) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is COc1cc(CNCCOCC(F)(F)F)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is FJEANCVLGHMCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-18-10-4-9(5-11-12(10)21-8-20-11)6-17-2-3-19-7-13(14,15)16/h4-5,17H,2-3,6-8H2,1H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 307.27 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 115581098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).