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

C45H40F8O3 — CID 143266126

IUPAC1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-methylbenzene;1-[difluoro-(4-methylphenoxy)methyl]-4-methylbenzene;4-[difluoro-(4-methylphenyl)methoxy]-2-fluoro-1-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(C)c(F)c2)cc1.Cc1ccc(OC(F)(F)c2ccc(C)cc2)cc1.Cc1ccc(OC(F)(F)c2ccc(C)cc2F)cc1
InChIInChI=1S/2C15H13F3O.C15H14F2O/c1-10-3-6-12(7-4-10)15(17,18)19-13-8-5-11(2)14(16)9-13;1-10-3-6-12(7-4-10)19-15(17,18)13-8-5-11(2)9-14(13)16;1-11-3-7-13(8-4-11)15(16,17)18-14-9-5-12(2)6-10-14/h2*3-9H,1-2H3;3-10H,1-2H3
InChIKeyNHCBVKUSOOEPEI-UHFFFAOYSA-N
MW780.80 g/mol
LogP13.57
Rot. Bonds9

About 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

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 (PubChem CID 143266126) has the molecular formula C45H40F8O3 and a molecular weight of 780.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-methylbenzene;1-[difluoro-(4-methylphenoxy)methyl]-4-methylbenzene;4-[difluoro-(4-methylphenyl)methoxy]-2-fluoro-1-methylbenzene
PubChem CID143266126
Molecular FormulaC45H40F8O3
Molecular Weight780.80 g/mol
Exact Mass780.28
IUPAC Name1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-methylbenzene;1-[difluoro-(4-methylphenoxy)methyl]-4-methylbenzene;4-[difluoro-(4-methylphenyl)methoxy]-2-fluoro-1-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(C)c(F)c2)cc1.Cc1ccc(OC(F)(F)c2ccc(C)cc2)cc1.Cc1ccc(OC(F)(F)c2ccc(C)cc2F)cc1
InChIInChI=1S/2C15H13F3O.C15H14F2O/c1-10-3-6-12(7-4-10)15(17,18)19-13-8-5-11(2)14(16)9-13;1-10-3-6-12(7-4-10)19-15(17,18)13-8-5-11(2)9-14(13)16;1-11-3-7-13(8-4-11)15(16,17)18-14-9-5-12(2)6-10-14/h2*3-9H,1-2H3;3-10H,1-2H3
InChIKeyNHCBVKUSOOEPEI-UHFFFAOYSA-N
XLogP13.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.80
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487
[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363258
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
CID 158309078
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-methylbenzene
CID 118604500
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 89280338
[4-[difluoro-(4-methylphenoxy)methyl]phenyl]methylsilane
CID 123161853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(F)(F)Oc2ccc(C)c(F)c2)cc1.Cc1ccc(OC(F)(F)c2ccc(C)cc2)cc1.Cc1ccc(OC(F)(F)c2ccc(C)cc2F)cc1.
What is the InChIKey of 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?
The InChIKey is NHCBVKUSOOEPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13F3O.C15H14F2O/c1-10-3-6-12(7-4-10)15(17,18)19-13-8-5-11(2)14(16)9-13;1-10-3-6-12(7-4-10)19-15(17,18)13-8-5-11(2)9-14(13)16;1-11-3-7-13(8-4-11)15(16,17)18-14-9-5-12(2)6-10-14/h2*3-9H,1-2H3;3-10H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 780.80 g/mol, XLogP of 13.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143266126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).