2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

C30H23F9 — CID 59247704

About 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 59247704) has the molecular formula C30H23F9 and a molecular weight of 554.50 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
• PubChem CID: 59247704
• Molecular Formula: C30H23F9
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
• SMILES: CCCC1CCC(c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C30H23F9/c1-2-3-16-4-6-17(7-5-16)18-10-24(33)29(25(34)11-18)20-14-26(35)28(27(36)15-20)19-12-22(31)21(23(32)13-19)8-9-30(37,38)39/h10-17H,2-7H2,1H3
• InChIKey: MJEGVGFIWSUJSZ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The IUPAC name of 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (CID 59247704) is 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The canonical SMILES for 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The InChIKey is MJEGVGFIWSUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F9/c1-2-3-16-4-6-17(7-5-16)18-10-24(33)29(25(34)11-18)20-14-26(35)28(27(36)15-20)19-12-22(31)21(23(32)13-19)8-9-30(37,38)39/h10-17H,2-7H2,1H3.

What are the key properties of 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 554.50 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 59247704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).