N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine

C13H16F3NO — CID 63270799

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCC1(C)Cc2cc(CNCC(F)(F)F)ccc2O1
InChIInChI=1S/C13H16F3NO/c1-12(2)6-10-5-9(3-4-11(10)18-12)7-17-8-13(14,15)16/h3-5,17H,6-8H2,1-2H3
InChIKeyJOJFMIUWOUUVFK-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.05
Rot. Bonds3

About N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 63270799) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID63270799
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCC1(C)Cc2cc(CNCC(F)(F)F)ccc2O1
InChIInChI=1S/C13H16F3NO/c1-12(2)6-10-5-9(3-4-11(10)18-12)7-17-8-13(14,15)16/h3-5,17H,6-8H2,1-2H3
InChIKeyJOJFMIUWOUUVFK-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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]-3,3-dimethylbutan-1-amine
CID 115614218
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115639598
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
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-methylbutan-2-amine
CID 55168156
2-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115614307
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 63270765
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
CID 63999911

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine (CID 63270799) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine is CC1(C)Cc2cc(CNCC(F)(F)F)ccc2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is JOJFMIUWOUUVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-12(2)6-10-5-9(3-4-11(10)18-12)7-17-8-13(14,15)16/h3-5,17H,6-8H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 259.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 63270799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).