[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

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Related Compounds

[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
CID 168904550
N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
CID 175541404
5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 168825719
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
CID 168905582
[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
CID 168904719
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
2-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 83410120
[2-chloro-5-(trifluoromethoxy)phenyl]methanamine
CID 118990752
2-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethoxy)aniline
CID 172676520

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).