1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine

C13H18FNO3 — CID 117391054

IUPAC1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
SMILESCONCc1cc(C(C)(C)F)cc2c1OCCO2
InChIInChI=1S/C13H18FNO3/c1-13(2,14)10-6-9(8-15-16-3)12-11(7-10)17-4-5-18-12/h6-7,15H,4-5,8H2,1-3H3
InChIKeyUVQBGUPKOPXBIZ-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.31
Rot. Bonds4

About 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine

1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine (PubChem CID 117391054) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
PubChem CID117391054
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
SMILESCONCc1cc(C(C)(C)F)cc2c1OCCO2
InChIInChI=1S/C13H18FNO3/c1-13(2,14)10-6-9(8-15-16-3)12-11(7-10)17-4-5-18-12/h6-7,15H,4-5,8H2,1-3H3
InChIKeyUVQBGUPKOPXBIZ-UHFFFAOYSA-N
XLogP2.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.31
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

3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
1-[[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-amine
CID 117417390
1-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methoxymethanamine
CID 117359360
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
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]-2-(methylamino)ethanol
CID 117426485
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
CID 117354818
[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
CID 117475244
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methoxymethanamine
CID 117361150
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine?
The IUPAC name of 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine (CID 117391054) is 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine.
What is the SMILES notation for 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine?
The canonical SMILES for 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine is CONCc1cc(C(C)(C)F)cc2c1OCCO2.
What is the InChIKey of 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine?
The InChIKey is UVQBGUPKOPXBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,14)10-6-9(8-15-16-3)12-11(7-10)17-4-5-18-12/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine?
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine has a molecular weight of 255.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine is sourced from PubChem (CID 117391054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).