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

C23H22FNO3 — CID 155464088

IUPAC[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(F)c1CN
InChIInChI=1S/C23H22FNO3/c1-14-17(15-6-7-21-23(11-15)28-9-8-27-21)4-3-5-18(14)16-10-20(24)19(13-25)22(12-16)26-2/h3-7,10-12H,8-9,13,25H2,1-2H3
InChIKeyCWTHGUUICDQXBC-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.71
Rot. Bonds4

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

[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine (PubChem CID 155464088) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine
PubChem CID155464088
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(F)c1CN
InChIInChI=1S/C23H22FNO3/c1-14-17(15-6-7-21-23(11-15)28-9-8-27-21)4-3-5-18(14)16-10-20(24)19(13-25)22(12-16)26-2/h3-7,10-12H,8-9,13,25H2,1-2H3
InChIKeyCWTHGUUICDQXBC-UHFFFAOYSA-N
XLogP4.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine?
The IUPAC name of [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine (CID 155464088) is [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine.
What is the SMILES notation for [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine?
The canonical SMILES for [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine is COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(F)c1CN.
What is the InChIKey of [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine?
The InChIKey is CWTHGUUICDQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-14-17(15-6-7-21-23(11-15)28-9-8-27-21)4-3-5-18(14)16-10-20(24)19(13-25)22(12-16)26-2/h3-7,10-12H,8-9,13,25H2,1-2H3.
What are the key properties of [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine?
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine has a molecular weight of 379.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methanamine is sourced from PubChem (CID 155464088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).