2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol

C20H22F3NO3 — CID 168904550

IUPAC2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
SMILESCN(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CCO)CCO2
InChIInChI=1S/C20H22F3NO3/c1-24(2)12-14-11-18(19-17(8-10-26-19)16(14)7-9-25)13-3-5-15(6-4-13)27-20(21,22)23/h3-6,11,25H,7-10,12H2,1-2H3
InChIKeyDWUNJUHCJSFBNU-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.78
Rot. Bonds6

About 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol

2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol (PubChem CID 168904550) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
PubChem CID168904550
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
SMILESCN(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CCO)CCO2
InChIInChI=1S/C20H22F3NO3/c1-24(2)12-14-11-18(19-17(8-10-26-19)16(14)7-9-25)13-3-5-15(6-4-13)27-20(21,22)23/h3-6,11,25H,7-10,12H2,1-2H3
InChIKeyDWUNJUHCJSFBNU-UHFFFAOYSA-N
XLogP3.78
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
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
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
[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825578
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
N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
CID 175541404
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
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
2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
CID 170281090
[5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate
CID 167577247

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol?
The IUPAC name of 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol (CID 168904550) is 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol.
What is the SMILES notation for 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol?
The canonical SMILES for 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol is CN(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CCO)CCO2.
What is the InChIKey of 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol?
The InChIKey is DWUNJUHCJSFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-24(2)12-14-11-18(19-17(8-10-26-19)16(14)7-9-25)13-3-5-15(6-4-13)27-20(21,22)23/h3-6,11,25H,7-10,12H2,1-2H3.
What are the key properties of 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol?
2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol has a molecular weight of 381.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol is sourced from PubChem (CID 168904550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).