2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol

C17H13F4NO2 — CID 109380276

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
SMILESOCC(NCc1cc2cc(F)ccc2o1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F4NO2/c18-11-1-2-16-10(3-11)4-12(24-16)7-22-15(8-23)9-5-13(19)17(21)14(20)6-9/h1-6,15,22-23H,7-8H2
InChIKeyIXCCFYJKXIAFSN-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.81
Rot. Bonds5

About 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol

2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 109380276) has the molecular formula C17H13F4NO2 and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
PubChem CID109380276
Molecular FormulaC17H13F4NO2
Molecular Weight339.29 g/mol
Exact Mass339.09
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
SMILESOCC(NCc1cc2cc(F)ccc2o1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F4NO2/c18-11-1-2-16-10(3-11)4-12(24-16)7-22-15(8-23)9-5-13(19)17(21)14(20)6-9/h1-6,15,22-23H,7-8H2
InChIKeyIXCCFYJKXIAFSN-UHFFFAOYSA-N
XLogP3.81
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65438994
2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol
CID 109380236
1-(dimethylamino)-3-[(5-fluoro-1-benzofuran-2-yl)methylamino]propan-2-ol
CID 111579203
[1-[[(5-fluoro-1-benzofuran-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 111579350
5-fluoro-2-(propan-2-yloxymethyl)-1-benzofuran
CID 117175998
2-[3-[(5-fluoro-1-benzofuran-2-yl)methylamino]propoxy]ethanol
CID 110019175
2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-1-(furan-2-yl)ethanol
CID 111579089
(1S)-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217146
3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824890
4-[[(5-fluoro-1-benzofuran-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120963033
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
CID 109380212
N-ethyl-1-(5-fluoro-1-benzofuran-2-yl)hexan-3-amine
CID 114733396

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol (CID 109380276) is 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol is OCC(NCc1cc2cc(F)ccc2o1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is IXCCFYJKXIAFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO2/c18-11-1-2-16-10(3-11)4-12(24-16)7-22-15(8-23)9-5-13(19)17(21)14(20)6-9/h1-6,15,22-23H,7-8H2.
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 339.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 109380276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).