2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine

C16H16FNO3 — CID 81288243

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)c2ccc3c(c2)OCCO3)ccc1F
InChIInChI=1S/C16H16FNO3/c1-19-14-8-10(2-4-12(14)17)16(18)11-3-5-13-15(9-11)21-7-6-20-13/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyOZIUTFBWMPKDCK-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.65
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine

2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine (PubChem CID 81288243) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
PubChem CID81288243
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)c2ccc3c(c2)OCCO3)ccc1F
InChIInChI=1S/C16H16FNO3/c1-19-14-8-10(2-4-12(14)17)16(18)11-3-5-13-15(9-11)21-7-6-20-13/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyOZIUTFBWMPKDCK-UHFFFAOYSA-N
XLogP2.65
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024896
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxyphenyl)methanamine
CID 43186674
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561298
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626057
(4-fluoro-3-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanamine
CID 81283664
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81284360
[2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-3-methoxyphenyl)methyl]hydrazine
CID 105333854
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
(4-cyclobutylphenyl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 105044855

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine (CID 81288243) is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine is COc1cc(C(N)c2ccc3c(c2)OCCO3)ccc1F.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine?
The InChIKey is OZIUTFBWMPKDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-19-14-8-10(2-4-12(14)17)16(18)11-3-5-13-15(9-11)21-7-6-20-13/h2-5,8-9,16H,6-7,18H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine?
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine has a molecular weight of 289.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 81288243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).