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

C35H29F9O2 — CID 59329824

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene (PubChem CID 59329824) has the molecular formula C35H29F9O2 and a molecular weight of 652.60 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
• PubChem CID: 59329824
• Molecular Formula: C35H29F9O2
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.20
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
• SMILES: COCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C35H29F9O2/c1-45-12-2-3-19-4-6-20(7-5-19)21-8-10-25(27(36)13-21)22-9-11-26(28(37)14-22)23-15-29(38)33(30(39)16-23)35(43,44)46-24-17-31(40)34(42)32(41)18-24/h8-11,13-20H,2-7,12H2,1H3
• InChIKey: FBAVVAHFHHGVBA-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene (CID 59329824) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene.

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

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene is COCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is FBAVVAHFHHGVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F9O2/c1-45-12-2-3-19-4-6-20(7-5-19)21-8-10-25(27(36)13-21)22-9-11-26(28(37)14-22)23-15-29(38)33(30(39)16-23)35(43,44)46-24-17-31(40)34(42)32(41)18-24/h8-11,13-20H,2-7,12H2,1H3.

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene has a molecular weight of 652.60 g/mol, XLogP of 10.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene is sourced from PubChem (CID 59329824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).