2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene

C27H26F4 — CID 58698614

About 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene

2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene (PubChem CID 58698614) has the molecular formula C27H26F4 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
• PubChem CID: 58698614
• Molecular Formula: C27H26F4
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20
• IUPAC Name: 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
• SMILES: C[C@@H](CC1CCC(c2cc(F)c(-c3ccc(F)c(F)c3)c(F)c2)CC1)c1ccccc1
• InChI: InChI=1S/C27H26F4/c1-17(19-5-3-2-4-6-19)13-18-7-9-20(10-8-18)22-15-25(30)27(26(31)16-22)21-11-12-23(28)24(29)14-21/h2-6,11-12,14-18,20H,7-10,13H2,1H3/t17-,18?,20?/m0/s1
• InChIKey: LLUFBIVWRUQNBG-ZJRDLVKKSA-N
• XLogP: 8.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

The IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene (CID 58698614) is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene.

What is the SMILES notation for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

The canonical SMILES for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene is C[C@@H](CC1CCC(c2cc(F)c(-c3ccc(F)c(F)c3)c(F)c2)CC1)c1ccccc1.

What is the InChIKey of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

The InChIKey is LLUFBIVWRUQNBG-ZJRDLVKKSA-N. The full InChI is InChI=1S/C27H26F4/c1-17(19-5-3-2-4-6-19)13-18-7-9-20(10-8-18)22-15-25(30)27(26(31)16-22)21-11-12-23(28)24(29)14-21/h2-6,11-12,14-18,20H,7-10,13H2,1H3/t17-,18?,20?/m0/s1.

What are the key properties of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene has a molecular weight of 426.50 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene is sourced from PubChem (CID 58698614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).