1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane

C43H49F5O — CID 144959742

IUPAC1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane
SMILESCc1cc(F)c(Cc2ccc(C)c(F)c2F)c(F)c1.Cc1ccc(Cc2ccc(CC3CCC(CC4CCC(C)CO4)CC3)cc2)cc1F
InChIInChI=1S/C28H37FO.C15H12F4/c1-20-3-14-27(30-19-20)17-25-12-10-23(11-13-25)15-22-6-8-24(9-7-22)16-26-5-4-21(2)28(29)18-26;1-8-5-12(16)11(13(17)6-8)7-10-4-3-9(2)14(18)15(10)19/h4-9,18,20,23,25,27H,3,10-17,19H2,1-2H3;3-6H,7H2,1-2H3
InChIKeyFSTKZRZYRSXFPH-UHFFFAOYSA-N
MW676.85 g/mol
LogP11.73
Rot. Bonds8

About 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane

1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane (PubChem CID 144959742) has the molecular formula C43H49F5O and a molecular weight of 676.85 g/mol. Its IUPAC name is 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane.

Molecular Properties

Compound Name1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane
PubChem CID144959742
Molecular FormulaC43H49F5O
Molecular Weight676.85 g/mol
Exact Mass676.37
IUPAC Name1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane
SMILESCc1cc(F)c(Cc2ccc(C)c(F)c2F)c(F)c1.Cc1ccc(Cc2ccc(CC3CCC(CC4CCC(C)CO4)CC3)cc2)cc1F
InChIInChI=1S/C28H37FO.C15H12F4/c1-20-3-14-27(30-19-20)17-25-12-10-23(11-13-25)15-22-6-8-24(9-7-22)16-26-5-4-21(2)28(29)18-26;1-8-5-12(16)11(13(17)6-8)7-10-4-3-9(2)14(18)15(10)19/h4-9,18,20,23,25,27H,3,10-17,19H2,1-2H3;3-6H,7H2,1-2H3
InChIKeyFSTKZRZYRSXFPH-UHFFFAOYSA-N
XLogP11.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane?
The IUPAC name of 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane (CID 144959742) is 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane.
What is the SMILES notation for 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane?
The canonical SMILES for 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane is Cc1cc(F)c(Cc2ccc(C)c(F)c2F)c(F)c1.Cc1ccc(Cc2ccc(CC3CCC(CC4CCC(C)CO4)CC3)cc2)cc1F.
What is the InChIKey of 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane?
The InChIKey is FSTKZRZYRSXFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FO.C15H12F4/c1-20-3-14-27(30-19-20)17-25-12-10-23(11-13-25)15-22-6-8-24(9-7-22)16-26-5-4-21(2)28(29)18-26;1-8-5-12(16)11(13(17)6-8)7-10-4-3-9(2)14(18)15(10)19/h4-9,18,20,23,25,27H,3,10-17,19H2,1-2H3;3-6H,7H2,1-2H3.
What are the key properties of 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane?
1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane has a molecular weight of 676.85 g/mol, XLogP of 11.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluoro-4-methylphenyl)methyl]-2,3-difluoro-4-methylbenzene;2-[[4-[[4-[(3-fluoro-4-methylphenyl)methyl]phenyl]methyl]cyclohexyl]methyl]-5-methyloxane is sourced from PubChem (CID 144959742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).