acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

C29H40F2N2 — CID 70242785

About acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (PubChem CID 70242785) has the molecular formula C29H40F2N2 and a molecular weight of 454.65 g/mol. Its IUPAC name is acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.

Molecular Properties

• Compound Name: acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
• PubChem CID: 70242785
• Molecular Formula: C29H40F2N2
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.32
• IUPAC Name: acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
• SMILES: CC#N.CC(C)N(CCc1ccccc1)C(C)CCc1ccc(C2CCC(F)C(F)C2)cc1
• InChI: InChI=1S/C27H37F2N.C2H3N/c1-20(2)30(18-17-22-7-5-4-6-8-22)21(3)9-10-23-11-13-24(14-12-23)25-15-16-26(28)27(29)19-25;1-2-3/h4-8,11-14,20-21,25-27H,9-10,15-19H2,1-3H3;1H3
• InChIKey: VHKKOTKGZJDLFB-UHFFFAOYSA-N
• XLogP: 7.43
• 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	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;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?

The IUPAC name of acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (CID 70242785) is acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.

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

The canonical SMILES for acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is CC#N.CC(C)N(CCc1ccccc1)C(C)CCc1ccc(C2CCC(F)C(F)C2)cc1.

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

The InChIKey is VHKKOTKGZJDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N.C2H3N/c1-20(2)30(18-17-22-7-5-4-6-8-22)21(3)9-10-23-11-13-24(14-12-23)25-15-16-26(28)27(29)19-25;1-2-3/h4-8,11-14,20-21,25-27H,9-10,15-19H2,1-3H3;1H3.

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

acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine has a molecular weight of 454.65 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70242785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).