[4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine

C17H16F4N2 — CID 110449781

IUPAC[4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cc(F)c(F)c(F)c2CN1CCc1ccc(F)cc1
InChIInChI=1S/C17H16F4N2/c18-11-3-1-10(2-4-11)5-6-23-9-13-12(15(23)8-22)7-14(19)17(21)16(13)20/h1-4,7,15H,5-6,8-9,22H2
InChIKeyWMRAHXVEYLCQOR-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.30
Rot. Bonds4

About [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine

[4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110449781) has the molecular formula C17H16F4N2 and a molecular weight of 324.32 g/mol. Its IUPAC name is [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110449781
Molecular FormulaC17H16F4N2
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name[4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cc(F)c(F)c(F)c2CN1CCc1ccc(F)cc1
InChIInChI=1S/C17H16F4N2/c18-11-3-1-10(2-4-11)5-6-23-9-13-12(15(23)8-22)7-14(19)17(21)16(13)20/h1-4,7,15H,5-6,8-9,22H2
InChIKeyWMRAHXVEYLCQOR-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine (CID 110449781) is [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2cc(F)c(F)c(F)c2CN1CCc1ccc(F)cc1.
What is the InChIKey of [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is WMRAHXVEYLCQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2/c18-11-3-1-10(2-4-11)5-6-23-9-13-12(15(23)8-22)7-14(19)17(21)16(13)20/h1-4,7,15H,5-6,8-9,22H2.
What are the key properties of [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine?
[4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 324.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-trifluoro-2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110449781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).