2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene

C34H37F7O — CID 22080455

About 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene

2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 22080455) has the molecular formula C34H37F7O and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
• PubChem CID: 22080455
• Molecular Formula: C34H37F7O
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
• SMILES: CCCCCc1ccc(C2CCC(CCc3ccc(-c4ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c4)cc3)CC2)cc1
• InChI: InChI=1S/C34H37F7O/c1-2-3-4-5-23-8-14-26(15-9-23)27-16-10-24(11-17-27)6-7-25-12-18-28(19-13-25)29-20-21-31(30(35)22-29)42-34(40,41)32(36)33(37,38)39/h8-9,12-15,18-22,24,27,32H,2-7,10-11,16-17H2,1H3
• InChIKey: WLPSENHRKRFHBN-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?

The IUPAC name of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene (CID 22080455) is 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene.

What is the SMILES notation for 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?

The canonical SMILES for 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene is CCCCCc1ccc(C2CCC(CCc3ccc(-c4ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c4)cc3)CC2)cc1.

What is the InChIKey of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?

The InChIKey is WLPSENHRKRFHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F7O/c1-2-3-4-5-23-8-14-26(15-9-23)27-16-10-24(11-17-27)6-7-25-12-18-28(19-13-25)29-20-21-31(30(35)22-29)42-34(40,41)32(36)33(37,38)39/h8-9,12-15,18-22,24,27,32H,2-7,10-11,16-17H2,1H3.

What are the key properties of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?

2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 594.66 g/mol, XLogP of 11.00, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 22080455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).