1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine

C12H16FNO3 — CID 117354818

IUPAC1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
SMILESCONCc1cc2c(cc1C(C)F)OCCO2
InChIInChI=1S/C12H16FNO3/c1-8(13)10-6-12-11(16-3-4-17-12)5-9(10)7-14-15-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyCPGRCASTBWGRAW-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.14
Rot. Bonds4

About 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine

1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine (PubChem CID 117354818) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
PubChem CID117354818
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
SMILESCONCc1cc2c(cc1C(C)F)OCCO2
InChIInChI=1S/C12H16FNO3/c1-8(13)10-6-12-11(16-3-4-17-12)5-9(10)7-14-15-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyCPGRCASTBWGRAW-UHFFFAOYSA-N
XLogP2.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
1-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methoxymethanamine
CID 117359360
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
CID 117391048
1-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-N-methoxymethanamine
CID 117359818
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine?
The IUPAC name of 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine (CID 117354818) is 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine.
What is the SMILES notation for 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine?
The canonical SMILES for 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine is CONCc1cc2c(cc1C(C)F)OCCO2.
What is the InChIKey of 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine?
The InChIKey is CPGRCASTBWGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(13)10-6-12-11(16-3-4-17-12)5-9(10)7-14-15-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine?
1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine has a molecular weight of 241.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine is sourced from PubChem (CID 117354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).