5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene

C30H31F5O — CID 22883418

About 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene

5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene (PubChem CID 22883418) has the molecular formula C30H31F5O and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
• PubChem CID: 22883418
• Molecular Formula: C30H31F5O
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.23
• IUPAC Name: 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccccc3-c3cc(F)c(F)c(F)c3)cc2)CC1
• InChI: InChI=1S/C30H31F5O/c1-2-3-4-7-20-10-12-21(13-11-20)22-14-16-24(17-15-22)30(34,35)36-28-9-6-5-8-25(28)23-18-26(31)29(33)27(32)19-23/h5-6,8-9,14-21H,2-4,7,10-13H2,1H3
• InChIKey: VNLMQRWKJCDGED-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene (CID 22883418) is 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene is CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccccc3-c3cc(F)c(F)c(F)c3)cc2)CC1.

What is the InChIKey of 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene?

The InChIKey is VNLMQRWKJCDGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5O/c1-2-3-4-7-20-10-12-21(13-11-20)22-14-16-24(17-15-22)30(34,35)36-28-9-6-5-8-25(28)23-18-26(31)29(33)27(32)19-23/h5-6,8-9,14-21H,2-4,7,10-13H2,1H3.

What are the key properties of 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene?

5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene has a molecular weight of 502.57 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 22883418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).