2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol

C19H22FNO2 — CID 119121786

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol
SMILESCC1(C)Cc2cc(CNCC(O)c3ccc(F)cc3)ccc2O1
InChIInChI=1S/C19H22FNO2/c1-19(2)10-15-9-13(3-8-18(15)23-19)11-21-12-17(22)14-4-6-16(20)7-5-14/h3-9,17,21-22H,10-12H2,1-2H3
InChIKeyYTKBHQHKEPZTHA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.36
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol

2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol (PubChem CID 119121786) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol
PubChem CID119121786
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol
SMILESCC1(C)Cc2cc(CNCC(O)c3ccc(F)cc3)ccc2O1
InChIInChI=1S/C19H22FNO2/c1-19(2)10-15-9-13(3-8-18(15)23-19)11-21-12-17(22)14-4-6-16(20)7-5-14/h3-9,17,21-22H,10-12H2,1-2H3
InChIKeyYTKBHQHKEPZTHA-UHFFFAOYSA-N
XLogP3.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115614307
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 78943038
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
CID 115645149
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115614218
5-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63423470
4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962047
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 62538937
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine
CID 114415329

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol (CID 119121786) is 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol is CC1(C)Cc2cc(CNCC(O)c3ccc(F)cc3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol?
The InChIKey is YTKBHQHKEPZTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-19(2)10-15-9-13(3-8-18(15)23-19)11-21-12-17(22)14-4-6-16(20)7-5-14/h3-9,17,21-22H,10-12H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol?
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol has a molecular weight of 315.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 119121786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).