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

C18H18F3NO3 — CID 168825747

IUPAC[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
SMILESCNCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIInChI=1S/C18H18F3NO3/c1-22-9-12-8-15(17-14(6-7-24-17)16(12)10-23)11-2-4-13(5-3-11)25-18(19,20)21/h2-5,8,22-23H,6-7,9-10H2,1H3
InChIKeyJGGYCZDSUUDIIW-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.40
Rot. Bonds5

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

[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol (PubChem CID 168825747) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
PubChem CID168825747
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
SMILESCNCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIInChI=1S/C18H18F3NO3/c1-22-9-12-8-15(17-14(6-7-24-17)16(12)10-23)11-2-4-13(5-3-11)25-18(19,20)21/h2-5,8,22-23H,6-7,9-10H2,1H3
InChIKeyJGGYCZDSUUDIIW-UHFFFAOYSA-N
XLogP3.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
CID 168904550
[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825578
N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
CID 175541404
N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
CID 168905582
[7-(methylaminomethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-8-yl]methanol
CID 168905566
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
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
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 168825719
[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
CID 168904719
[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 [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol (CID 168825747) is [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol is CNCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2.
What is the InChIKey of [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
The InChIKey is JGGYCZDSUUDIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-22-9-12-8-15(17-14(6-7-24-17)16(12)10-23)11-2-4-13(5-3-11)25-18(19,20)21/h2-5,8,22-23H,6-7,9-10H2,1H3.
What are the key properties of [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol?
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol has a molecular weight of 353.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 168825747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).