N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C13H15F4NO2 — CID 66364695

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFc1ccc2c(c1)CC(CNCCOCC(F)(F)F)O2
InChIInChI=1S/C13H15F4NO2/c14-10-1-2-12-9(5-10)6-11(20-12)7-18-3-4-19-8-13(15,16)17/h1-2,5,11,18H,3-4,6-8H2
InChIKeyCEFOOVGDNNBXRR-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.30
Rot. Bonds6

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 66364695) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID66364695
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFc1ccc2c(c1)CC(CNCCOCC(F)(F)F)O2
InChIInChI=1S/C13H15F4NO2/c14-10-1-2-12-9(5-10)6-11(20-12)7-18-3-4-19-8-13(15,16)17/h1-2,5,11,18H,3-4,6-8H2
InChIKeyCEFOOVGDNNBXRR-UHFFFAOYSA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxypropan-1-amine
CID 66365462
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 66365064
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 66365861
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-3-yn-1-amine
CID 116643892
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212461
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400961
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 66363725
3-[[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]cyclobutan-1-ol
CID 66363729
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113470358
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]cycloheptanamine
CID 66365463
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359131

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 66364695) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Fc1ccc2c(c1)CC(CNCCOCC(F)(F)F)O2.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is CEFOOVGDNNBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c14-10-1-2-12-9(5-10)6-11(20-12)7-18-3-4-19-8-13(15,16)17/h1-2,5,11,18H,3-4,6-8H2.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 293.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 66364695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).