1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine

C13H17F2NO3 — CID 117435444

IUPAC1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
SMILESCONCc1cc2c(cc1C(C)(F)F)OCCCO2
InChIInChI=1S/C13H17F2NO3/c1-13(14,15)10-7-12-11(18-4-3-5-19-12)6-9(10)8-16-17-2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyBZNMSNWHYIBQAT-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.61
Rot. Bonds4

About 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine

1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine (PubChem CID 117435444) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
PubChem CID117435444
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
SMILESCONCc1cc2c(cc1C(C)(F)F)OCCCO2
InChIInChI=1S/C13H17F2NO3/c1-13(14,15)10-7-12-11(18-4-3-5-19-12)6-9(10)8-16-17-2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyBZNMSNWHYIBQAT-UHFFFAOYSA-N
XLogP2.61
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.61
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

1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 84692547
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
CID 117354818
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
CID 84701271
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine?
The IUPAC name of 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine (CID 117435444) is 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine.
What is the SMILES notation for 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine?
The canonical SMILES for 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine is CONCc1cc2c(cc1C(C)(F)F)OCCCO2.
What is the InChIKey of 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine?
The InChIKey is BZNMSNWHYIBQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(14,15)10-7-12-11(18-4-3-5-19-12)6-9(10)8-16-17-2/h6-7,16H,3-5,8H2,1-2H3.
What are the key properties of 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine?
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine has a molecular weight of 273.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine is sourced from PubChem (CID 117435444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).