1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene

C30H29F7O — CID 118601477

About 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene (PubChem CID 118601477) has the molecular formula C30H29F7O and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
• PubChem CID: 118601477
• Molecular Formula: C30H29F7O
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H29F7O/c1-2-3-4-5-18-6-8-19(9-7-18)23-14-15-24(28(34)27(23)33)20-10-12-21(13-11-20)30(36,37)38-22-16-25(31)29(35)26(32)17-22/h10-19H,2-9H2,1H3
• InChIKey: QQMJUMFHGGJESH-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	10.03
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 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?

The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene (CID 118601477) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene.

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

The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1.

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

The InChIKey is QQMJUMFHGGJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7O/c1-2-3-4-5-18-6-8-19(9-7-18)23-14-15-24(28(34)27(23)33)20-10-12-21(13-11-20)30(36,37)38-22-16-25(31)29(35)26(32)17-22/h10-19H,2-9H2,1H3.

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

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene has a molecular weight of 538.55 g/mol, XLogP of 10.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 118601477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).