2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene

C37H35F7O — CID 144658294

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene (PubChem CID 144658294) has the molecular formula C37H35F7O and a molecular weight of 628.67 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene
• PubChem CID: 144658294
• Molecular Formula: C37H35F7O
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.26
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene
• SMILES: C=CC1CCC(c2ccc(C)cc2)CC1.CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C22H15F7O.C15H20/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14/h4-11H,2-3H2,1H3;3-5,8-9,13,15H,1,6-7,10-11H2,2H3
• InChIKey: ABRYYZGSHDAIFS-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene (CID 144658294) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene is C=CC1CCC(c2ccc(C)cc2)CC1.CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene?

The InChIKey is ABRYYZGSHDAIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7O.C15H20/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14/h4-11H,2-3H2,1H3;3-5,8-9,13,15H,1,6-7,10-11H2,2H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene has a molecular weight of 628.67 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene is sourced from PubChem (CID 144658294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).