[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol

C17H15F4NO3 — CID 168825578

IUPAC[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
SMILESNCc1cc(-c2ccc(OC(F)(F)F)cc2F)c2c(c1CO)CCO2
InChIInChI=1S/C17H15F4NO3/c18-15-6-10(25-17(19,20)21)1-2-11(15)13-5-9(7-22)14(8-23)12-3-4-24-16(12)13/h1-2,5-6,23H,3-4,7-8,22H2
InChIKeyJSHMTDJAARLFMG-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.28
Rot. Bonds4

About [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol

[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol (PubChem CID 168825578) has the molecular formula C17H15F4NO3 and a molecular weight of 357.30 g/mol. Its IUPAC name is [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
PubChem CID168825578
Molecular FormulaC17H15F4NO3
Molecular Weight357.30 g/mol
Exact Mass357.10
IUPAC Name[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
SMILESNCc1cc(-c2ccc(OC(F)(F)F)cc2F)c2c(c1CO)CCO2
InChIInChI=1S/C17H15F4NO3/c18-15-6-10(25-17(19,20)21)1-2-11(15)13-5-9(7-22)14(8-23)12-3-4-24-16(12)13/h1-2,5-6,23H,3-4,7-8,22H2
InChIKeyJSHMTDJAARLFMG-UHFFFAOYSA-N
XLogP3.28
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol 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 [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol (CID 168825578) is [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol is NCc1cc(-c2ccc(OC(F)(F)F)cc2F)c2c(c1CO)CCO2.
What is the InChIKey of [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
The InChIKey is JSHMTDJAARLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO3/c18-15-6-10(25-17(19,20)21)1-2-11(15)13-5-9(7-22)14(8-23)12-3-4-24-16(12)13/h1-2,5-6,23H,3-4,7-8,22H2.
What are the key properties of [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol has a molecular weight of 357.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 168825578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).