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

C29H40F2N2 — CID 70242598

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

acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine (PubChem CID 70242598) has the molecular formula C29H40F2N2 and a molecular weight of 454.65 g/mol. Its IUPAC name is acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
• PubChem CID: 70242598
• Molecular Formula: C29H40F2N2
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.32
• IUPAC Name: acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
• SMILES: CC#N.CCC(CCc1ccc(C2CC(F)C(F)C2)cc1)N(CCc1ccccc1)C(C)C
• InChI: InChI=1S/C27H37F2N.C2H3N/c1-4-25(30(20(2)3)17-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)24-18-26(28)27(29)19-24;1-2-3/h5-11,13-14,20,24-27H,4,12,15-19H2,1-3H3;1H3
• InChIKey: UQFGWWNMBNHXQY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine (CID 70242598) is acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine.

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

The canonical SMILES for acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine is CC#N.CCC(CCc1ccc(C2CC(F)C(F)C2)cc1)N(CCc1ccccc1)C(C)C.

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

The InChIKey is UQFGWWNMBNHXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N.C2H3N/c1-4-25(30(20(2)3)17-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)24-18-26(28)27(29)19-24;1-2-3/h5-11,13-14,20,24-27H,4,12,15-19H2,1-3H3;1H3.

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

acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine has a molecular weight of 454.65 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine is sourced from PubChem (CID 70242598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).