2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

C27H16F8O — CID 134241599

IUPAC2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C27H16F8O/c1-15-2-4-16(5-3-15)17-6-11-21(22(28)12-17)18-13-23(29)25(24(30)14-18)27(34,35)36-20-9-7-19(8-10-20)26(31,32)33/h2-14H,1H3
InChIKeyPLTQMFIDAONJSM-UHFFFAOYSA-N
MW508.41 g/mol
LogP8.89
Rot. Bonds5

About 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene (PubChem CID 134241599) has the molecular formula C27H16F8O and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
PubChem CID134241599
Molecular FormulaC27H16F8O
Molecular Weight508.41 g/mol
Exact Mass508.11
IUPAC Name2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C27H16F8O/c1-15-2-4-16(5-3-15)17-6-11-21(22(28)12-17)18-13-23(29)25(24(30)14-18)27(34,35)36-20-9-7-19(8-10-20)26(31,32)33/h2-14H,1H3
InChIKeyPLTQMFIDAONJSM-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene (CID 134241599) is 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene is Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
The InChIKey is PLTQMFIDAONJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8O/c1-15-2-4-16(5-3-15)17-6-11-21(22(28)12-17)18-13-23(29)25(24(30)14-18)27(34,35)36-20-9-7-19(8-10-20)26(31,32)33/h2-14H,1H3.
What are the key properties of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene has a molecular weight of 508.41 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 134241599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).