N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C14H18F3NO2 — CID 115513458

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)5-1-6-18-7-4-11-2-3-12-13(10-11)20-9-8-19-12/h2-3,10,18H,1,4-9H2
InChIKeyFMRINOAWSMAYHA-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115513458) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115513458
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)5-1-6-18-7-4-11-2-3-12-13(10-11)20-9-8-19-12/h2-3,10,18H,1,4-9H2
InChIKeyFMRINOAWSMAYHA-UHFFFAOYSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414337
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine
CID 143969499
N-(2-butoxyethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61483321
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)pentan-1-amine
CID 65300712
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 115513458) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is FMRINOAWSMAYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c15-14(16,17)5-1-6-18-7-4-11-2-3-12-13(10-11)20-9-8-19-12/h2-3,10,18H,1,4-9H2.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 289.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115513458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).