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

C20H12F6O — CID 129159452

IUPAC1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(F)cc3)c(F)c2)c(F)c1F
InChIInChI=1S/C20H12F6O/c1-11-2-9-16(19(24)18(11)23)20(25,26)27-14-7-8-15(17(22)10-14)12-3-5-13(21)6-4-12/h2-10H,1H3
InChIKeyMLJKRRMBHUAPCE-UHFFFAOYSA-N
MW382.30 g/mol
LogP6.35
Rot. Bonds4

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

1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene (PubChem CID 129159452) has the molecular formula C20H12F6O and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
PubChem CID129159452
Molecular FormulaC20H12F6O
Molecular Weight382.30 g/mol
Exact Mass382.08
IUPAC Name1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(F)cc3)c(F)c2)c(F)c1F
InChIInChI=1S/C20H12F6O/c1-11-2-9-16(19(24)18(11)23)20(25,26)27-14-7-8-15(17(22)10-14)12-3-5-13(21)6-4-12/h2-10H,1H3
InChIKeyMLJKRRMBHUAPCE-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
CID 129159440
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
CID 129159287
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
6-[[2,3-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 118900750
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
CID 129159549

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene (CID 129159452) is 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(C(F)(F)Oc2ccc(-c3ccc(F)cc3)c(F)c2)c(F)c1F.
What is the InChIKey of 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is MLJKRRMBHUAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O/c1-11-2-9-16(19(24)18(11)23)20(25,26)27-14-7-8-15(17(22)10-14)12-3-5-13(21)6-4-12/h2-10H,1H3.
What are the key properties of 1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene?
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 382.30 g/mol, XLogP of 6.35, 4 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-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 129159452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).