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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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).