1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine

C14H18F3NO3 — CID 82960807

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESCNC(COCCC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO3/c1-18-11(9-19-5-4-14(15,16)17)10-2-3-12-13(8-10)21-7-6-20-12/h2-3,8,11,18H,4-7,9H2,1H3
InChIKeyBWOWQDAPFJSRCZ-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.69
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine (PubChem CID 82960807) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
PubChem CID82960807
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESCNC(COCCC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO3/c1-18-11(9-19-5-4-14(15,16)17)10-2-3-12-13(8-10)21-7-6-20-12/h2-3,8,11,18H,4-7,9H2,1H3
InChIKeyBWOWQDAPFJSRCZ-UHFFFAOYSA-N
XLogP2.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.69
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
CID 82962827
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
1-(3,4-dihydro-2H-chromen-6-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207451
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788200
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpent-4-en-1-amine
CID 104987213

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine (CID 82960807) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine is CNC(COCCC(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
The InChIKey is BWOWQDAPFJSRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-18-11(9-19-5-4-14(15,16)17)10-2-3-12-13(8-10)21-7-6-20-12/h2-3,8,11,18H,4-7,9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine has a molecular weight of 305.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine is sourced from PubChem (CID 82960807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).