1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene

C27H14F10O — CID 129159536

About 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene

1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene (PubChem CID 129159536) has the molecular formula C27H14F10O and a molecular weight of 544.39 g/mol. Its IUPAC name is 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

• Compound Name: 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
• PubChem CID: 129159536
• Molecular Formula: C27H14F10O
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.09
• IUPAC Name: 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
• SMILES: Cc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1F
• InChI: InChI=1S/C27H14F10O/c1-13-2-8-20(25(32)24(13)31)27(36,37)38-16-5-7-18(22(29)12-16)14-3-6-17(21(28)10-14)15-4-9-19(23(30)11-15)26(33,34)35/h2-12H,1H3
• InChIKey: NHQMXJKTRZPSOU-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene?

The IUPAC name of 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene (CID 129159536) is 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene.

What is the SMILES notation for 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene?

The canonical SMILES for 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1F.

What is the InChIKey of 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene?

The InChIKey is NHQMXJKTRZPSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F10O/c1-13-2-8-20(25(32)24(13)31)27(36,37)38-16-5-7-18(22(29)12-16)14-3-6-17(21(28)10-14)15-4-9-19(23(30)11-15)26(33,34)35/h2-12H,1H3.

What are the key properties of 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene?

1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 544.39 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 129159536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).