2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane

C27H18F8O — CID 144768956

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane (PubChem CID 144768956) has the molecular formula C27H18F8O and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
• PubChem CID: 144768956
• Molecular Formula: C27H18F8O
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.12
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
• SMILES: CC.Fc1cc(-c2ccccc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C25H12F8O.C2H6/c26-18-8-14(13-4-2-1-3-5-13)6-7-17(18)15-9-19(27)23(20(28)10-15)25(32,33)34-16-11-21(29)24(31)22(30)12-16;1-2/h1-12H;1-2H3
• InChIKey: CBIZFJOHBSEUDP-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-phenylphenyl)benzene;ethane?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane (CID 144768956) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane is CC.Fc1cc(-c2ccccc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane?

The InChIKey is CBIZFJOHBSEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F8O.C2H6/c26-18-8-14(13-4-2-1-3-5-13)6-7-17(18)15-9-19(27)23(20(28)10-15)25(32,33)34-16-11-21(29)24(31)22(30)12-16;1-2/h1-12H;1-2H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane has a molecular weight of 510.42 g/mol, XLogP of 9.01, 5 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-(2-fluoro-4-phenylphenyl)benzene;ethane is sourced from PubChem (CID 144768956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).