1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene

C21H12F8O2 — CID 135223702

IUPAC1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C21H12F8O2/c1-11-2-5-13(6-3-11)20(25,26)30-17-9-7-14(18(23)19(17)24)12-4-8-16(15(22)10-12)31-21(27,28)29/h2-10H,1H3
InChIKeyVFIAOCUZIRYWRS-UHFFFAOYSA-N
MW448.31 g/mol
LogP7.11
Rot. Bonds5

About 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene

1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene (PubChem CID 135223702) has the molecular formula C21H12F8O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
PubChem CID135223702
Molecular FormulaC21H12F8O2
Molecular Weight448.31 g/mol
Exact Mass448.07
IUPAC Name1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C21H12F8O2/c1-11-2-5-13(6-3-11)20(25,26)30-17-9-7-14(18(23)19(17)24)12-4-8-16(15(22)10-12)31-21(27,28)29/h2-10H,1H3
InChIKeyVFIAOCUZIRYWRS-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-(4-fluorophenyl)benzene
CID 135223742
1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-methylnaphthalene
CID 23565854
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223746
1-[[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethoxy]-4-(3,4-difluorophenyl)-2,3-difluorobenzene
CID 135223795
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
1-[difluoro-(4-propylphenyl)methoxy]-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118601253
2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 118858642
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene (CID 135223702) is 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene is Cc1ccc(C(F)(F)Oc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is VFIAOCUZIRYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F8O2/c1-11-2-5-13(6-3-11)20(25,26)30-17-9-7-14(18(23)19(17)24)12-4-8-16(15(22)10-12)31-21(27,28)29/h2-10H,1H3.
What are the key properties of 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 448.31 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 135223702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).