[5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine

C15H12F3NO — CID 104703413

IUPAC[5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine
SMILESNCc1cc(-c2cc(F)c(F)cc2F)cc2c1OCC2
InChIInChI=1S/C15H12F3NO/c16-12-6-14(18)13(17)5-11(12)9-3-8-1-2-20-15(8)10(4-9)7-19/h3-6H,1-2,7,19H2
InChIKeyNHBIVZFFUREWGK-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.16
Rot. Bonds2

About [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine

[5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine (PubChem CID 104703413) has the molecular formula C15H12F3NO and a molecular weight of 279.26 g/mol. Its IUPAC name is [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine.

Molecular Properties

Compound Name[5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine
PubChem CID104703413
Molecular FormulaC15H12F3NO
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC Name[5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine
SMILESNCc1cc(-c2cc(F)c(F)cc2F)cc2c1OCC2
InChIInChI=1S/C15H12F3NO/c16-12-6-14(18)13(17)5-11(12)9-3-8-1-2-20-15(8)10(4-9)7-19/h3-6H,1-2,7,19H2
InChIKeyNHBIVZFFUREWGK-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine?
The IUPAC name of [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine (CID 104703413) is [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine.
What is the SMILES notation for [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine?
The canonical SMILES for [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine is NCc1cc(-c2cc(F)c(F)cc2F)cc2c1OCC2.
What is the InChIKey of [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine?
The InChIKey is NHBIVZFFUREWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO/c16-12-6-14(18)13(17)5-11(12)9-3-8-1-2-20-15(8)10(4-9)7-19/h3-6H,1-2,7,19H2.
What are the key properties of [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine?
[5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine has a molecular weight of 279.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4,5-trifluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine is sourced from PubChem (CID 104703413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).