1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene

C21H11F9O2 — CID 129159429

IUPAC1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
SMILESCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C21H11F9O2/c1-10-2-4-11(5-3-10)31-20(27,28)13-6-7-14(18(25)17(13)24)21(29,30)32-12-8-15(22)19(26)16(23)9-12/h2-9H,1H3
InChIKeyFIKDQNKCSYUAEO-UHFFFAOYSA-N
MW466.30 g/mol
LogP6.95
Rot. Bonds6

About 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene

1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (PubChem CID 129159429) has the molecular formula C21H11F9O2 and a molecular weight of 466.30 g/mol. Its IUPAC name is 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
PubChem CID129159429
Molecular FormulaC21H11F9O2
Molecular Weight466.30 g/mol
Exact Mass466.06
IUPAC Name1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
SMILESCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C21H11F9O2/c1-10-2-4-11(5-3-10)31-20(27,28)13-6-7-14(18(25)17(13)24)21(29,30)32-12-8-15(22)19(26)16(23)9-12/h2-9H,1H3
InChIKeyFIKDQNKCSYUAEO-UHFFFAOYSA-N
XLogP6.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
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-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545
1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-methylbenzene;1-[difluoro-(4-methylphenoxy)methyl]-4-methylbenzene;4-[difluoro-(4-methylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 143266126
6-[[2,3-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 118900750
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene
CID 122542614

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (CID 129159429) is 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is Cc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The InChIKey is FIKDQNKCSYUAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F9O2/c1-10-2-4-11(5-3-10)31-20(27,28)13-6-7-14(18(25)17(13)24)21(29,30)32-12-8-15(22)19(26)16(23)9-12/h2-9H,1H3.
What are the key properties of 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene has a molecular weight of 466.30 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 129159429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).