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

C29H34F2N2 — CID 87553169

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

1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine (PubChem CID 87553169) has the molecular formula C29H34F2N2 and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine
• PubChem CID: 87553169
• Molecular Formula: C29H34F2N2
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.27
• IUPAC Name: 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine
• SMILES: C#CCN.C#CCN(CCF)C1(C2CCc3ccccc32)c2ccccc2CCC1CCF
• InChI: InChI=1S/C26H29F2N.C3H5N/c1-2-18-29(19-17-28)26(25-14-12-20-7-3-5-9-23(20)25)22(15-16-27)13-11-21-8-4-6-10-24(21)26;1-2-3-4/h1,3-10,22,25H,11-19H2;1H,3-4H2
• InChIKey: LCPHVINRGYOOQY-UHFFFAOYSA-N
• XLogP: 5.02
• 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	5.02
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 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine?

The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine (CID 87553169) is 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine.

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

The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine is C#CCN.C#CCN(CCF)C1(C2CCc3ccccc32)c2ccccc2CCC1CCF.

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

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

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

1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine has a molecular weight of 448.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-1-yl)-N,2-bis(2-fluoroethyl)-N-prop-2-ynyl-3,4-dihydro-2H-naphthalen-1-amine;prop-2-yn-1-amine is sourced from PubChem (CID 87553169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).