[7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C16H12F5NO — CID 68960820

IUPAC[7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESNCC1Cc2cc(C(F)(F)F)cc(-c3cccc(F)c3F)c2O1
InChIInChI=1S/C16H12F5NO/c17-13-3-1-2-11(14(13)18)12-6-9(16(19,20)21)4-8-5-10(7-22)23-15(8)12/h1-4,6,10H,5,7,22H2
InChIKeyXQKLWTGZEWULLK-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.91
Rot. Bonds2

About [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 68960820) has the molecular formula C16H12F5NO and a molecular weight of 329.27 g/mol. Its IUPAC name is [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID68960820
Molecular FormulaC16H12F5NO
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name[7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESNCC1Cc2cc(C(F)(F)F)cc(-c3cccc(F)c3F)c2O1
InChIInChI=1S/C16H12F5NO/c17-13-3-1-2-11(14(13)18)12-6-9(16(19,20)21)4-8-5-10(7-22)23-15(8)12/h1-4,6,10H,5,7,22H2
InChIKeyXQKLWTGZEWULLK-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[7-(2,3-difluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine
CID 68964644
[(2R)-7-(2,6-difluorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141153986
[(2S)-7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129394571
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141132370
1-[7-(2,3-dichlorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
CID 11961037
[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11448636
[(2R)-5-methyl-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129395361
[7-fluoro-5-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 68961723
1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
CID 11961124
[7-[3-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 69206408
[(2S)-7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 95229130
[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11404165

Frequently Asked Questions

What is the IUPAC name of [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 68960820) is [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is NCC1Cc2cc(C(F)(F)F)cc(-c3cccc(F)c3F)c2O1.
What is the InChIKey of [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is XQKLWTGZEWULLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO/c17-13-3-1-2-11(14(13)18)12-6-9(16(19,20)21)4-8-5-10(7-22)23-15(8)12/h1-4,6,10H,5,7,22H2.
What are the key properties of [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 329.27 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 68960820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).