acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine

C28H37F3N2 — CID 70242560

About acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine

acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine (PubChem CID 70242560) has the molecular formula C28H37F3N2 and a molecular weight of 458.61 g/mol. Its IUPAC name is acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine.

Molecular Properties

• Compound Name: acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
• PubChem CID: 70242560
• Molecular Formula: C28H37F3N2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.29
• IUPAC Name: acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
• SMILES: CC#N.CC(C)N(CCCc1ccc(C2CCC(C(F)(F)F)C2)cc1)CCc1ccccc1
• InChI: InChI=1S/C26H34F3N.C2H3N/c1-20(2)30(18-16-21-7-4-3-5-8-21)17-6-9-22-10-12-23(13-11-22)24-14-15-25(19-24)26(27,28)29;1-2-3/h3-5,7-8,10-13,20,24-25H,6,9,14-19H2,1-2H3;1H3
• InChIKey: LUXUFTHNFOKTFQ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?

The IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine (CID 70242560) is acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine.

What is the SMILES notation for acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?

The canonical SMILES for acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine is CC#N.CC(C)N(CCCc1ccc(C2CCC(C(F)(F)F)C2)cc1)CCc1ccccc1.

What is the InChIKey of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?

The InChIKey is LUXUFTHNFOKTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N.C2H3N/c1-20(2)30(18-16-21-7-4-3-5-8-21)17-6-9-22-10-12-23(13-11-22)24-14-15-25(19-24)26(27,28)29;1-2-3/h3-5,7-8,10-13,20,24-25H,6,9,14-19H2,1-2H3;1H3.

What are the key properties of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?

acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine has a molecular weight of 458.61 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine is sourced from PubChem (CID 70242560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).