2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine

C29H34F2N2 — CID 87553167

About 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine

2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine (PubChem CID 87553167) has the molecular formula C29H34F2N2 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine
• PubChem CID: 87553167
• Molecular Formula: C29H34F2N2
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.27
• IUPAC Name: 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine
• SMILES: C#CCN.C#CCN(CCF)C1c2ccccc2CC(CCF)C1C1CCc2ccccc21
• InChI: InChI=1S/C26H29F2N.C3H5N/c1-2-16-29(17-15-28)26-23-10-6-4-8-20(23)18-21(13-14-27)25(26)24-12-11-19-7-3-5-9-22(19)24;1-2-3-4/h1,3-10,21,24-26H,11-18H2;1H,3-4H2
• InChIKey: QKPCMAXRIUGQEE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine?

The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine (CID 87553167) is 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine.

What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine?

The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine is C#CCN.C#CCN(CCF)C1c2ccccc2CC(CCF)C1C1CCc2ccccc21.

What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine?

The InChIKey is QKPCMAXRIUGQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N.C3H5N/c1-2-16-29(17-15-28)26-23-10-6-4-8-20(23)18-21(13-14-27)25(26)24-12-11-19-7-3-5-9-22(19)24;1-2-3-4/h1,3-10,21,24-26H,11-18H2;1H,3-4H2.

What are the key properties of 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine?

2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine has a molecular weight of 448.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1H-inden-1-yl)-N,3-bis(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;prop-2-yn-1-amine is sourced from PubChem (CID 87553167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).