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

C21H12F8O — CID 138636371

IUPAC1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(C(F)(F)Oc3cccc(C(F)(F)F)c3F)c(F)c2F)cc1
InChIInChI=1S/C21H12F8O/c1-11-5-7-12(8-6-11)13-9-10-15(19(24)17(13)22)21(28,29)30-16-4-2-3-14(18(16)23)20(25,26)27/h2-10H,1H3
InChIKeyVQGVVAFBPYIKMV-UHFFFAOYSA-N
MW432.31 g/mol
LogP7.23
Rot. Bonds4

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

1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 138636371) has the molecular formula C21H12F8O and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene
PubChem CID138636371
Molecular FormulaC21H12F8O
Molecular Weight432.31 g/mol
Exact Mass432.08
IUPAC Name1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(C(F)(F)Oc3cccc(C(F)(F)F)c3F)c(F)c2F)cc1
InChIInChI=1S/C21H12F8O/c1-11-5-7-12(8-6-11)13-9-10-15(19(24)17(13)22)21(28,29)30-16-4-2-3-14(18(16)23)20(25,26)27/h2-10H,1H3
InChIKeyVQGVVAFBPYIKMV-UHFFFAOYSA-N
XLogP7.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 138636371) is 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(C(F)(F)Oc3cccc(C(F)(F)F)c3F)c(F)c2F)cc1.
What is the InChIKey of 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The InChIKey is VQGVVAFBPYIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F8O/c1-11-5-7-12(8-6-11)13-9-10-15(19(24)17(13)22)21(28,29)30-16-4-2-3-14(18(16)23)20(25,26)27/h2-10H,1H3.
What are the key properties of 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 432.31 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 138636371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).