acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine

C27H36F2N2 — CID 70242952

About acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine

acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine (PubChem CID 70242952) has the molecular formula C27H36F2N2 and a molecular weight of 426.60 g/mol. Its IUPAC name is acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

• Compound Name: acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
• PubChem CID: 70242952
• Molecular Formula: C27H36F2N2
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.28
• IUPAC Name: acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
• SMILES: CC#N.CC(C)N(CCCc1ccc(C2CC(F)C(F)C2)cc1)CCc1ccccc1
• InChI: InChI=1S/C25H33F2N.C2H3N/c1-19(2)28(16-14-20-7-4-3-5-8-20)15-6-9-21-10-12-22(13-11-21)23-17-24(26)25(27)18-23;1-2-3/h3-5,7-8,10-13,19,23-25H,6,9,14-18H2,1-2H3;1H3
• InChIKey: SUXQLTLZUFJFNS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?

The IUPAC name of acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine (CID 70242952) is acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine.

What is the SMILES notation for acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?

The canonical SMILES for acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine is CC#N.CC(C)N(CCCc1ccc(C2CC(F)C(F)C2)cc1)CCc1ccccc1.

What is the InChIKey of acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?

The InChIKey is SUXQLTLZUFJFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N.C2H3N/c1-19(2)28(16-14-20-7-4-3-5-8-20)15-6-9-21-10-12-22(13-11-21)23-17-24(26)25(27)18-23;1-2-3/h3-5,7-8,10-13,19,23-25H,6,9,14-18H2,1-2H3;1H3.

What are the key properties of acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?

acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 426.60 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 70242952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).