[2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine

C23H21F2NO3 — CID 155463974

IUPAC[2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3F)OCCO4)c2C)cc(F)c1CN
InChIInChI=1S/C23H21F2NO3/c1-13-15(14-10-19(24)18(12-26)21(11-14)27-2)4-3-5-16(13)17-6-7-20-23(22(17)25)29-9-8-28-20/h3-7,10-11H,8-9,12,26H2,1-2H3
InChIKeyPWZFNCSVYCKRSD-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.85
Rot. Bonds4

About [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine

[2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine (PubChem CID 155463974) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine
PubChem CID155463974
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Name[2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3F)OCCO4)c2C)cc(F)c1CN
InChIInChI=1S/C23H21F2NO3/c1-13-15(14-10-19(24)18(12-26)21(11-14)27-2)4-3-5-16(13)17-6-7-20-23(22(17)25)29-9-8-28-20/h3-7,10-11H,8-9,12,26H2,1-2H3
InChIKeyPWZFNCSVYCKRSD-UHFFFAOYSA-N
XLogP4.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine?
The IUPAC name of [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine (CID 155463974) is [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine.
What is the SMILES notation for [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine?
The canonical SMILES for [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine is COc1cc(-c2cccc(-c3ccc4c(c3F)OCCO4)c2C)cc(F)c1CN.
What is the InChIKey of [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine?
The InChIKey is PWZFNCSVYCKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-13-15(14-10-19(24)18(12-26)21(11-14)27-2)4-3-5-16(13)17-6-7-20-23(22(17)25)29-9-8-28-20/h3-7,10-11H,8-9,12,26H2,1-2H3.
What are the key properties of [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine?
[2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine has a molecular weight of 397.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-methoxyphenyl]methanamine is sourced from PubChem (CID 155463974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).