1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene

C24H25FO2S — CID 15582659

IUPAC1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
SMILESCSc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H25FO2S/c1-24(2,19-10-12-21(28-3)13-11-19)17-26-16-18-9-14-22(25)23(15-18)27-20-7-5-4-6-8-20/h4-15H,16-17H2,1-3H3
InChIKeyKUPKRFRFZXQJSF-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.83
Rot. Bonds8

About 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene

1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene (PubChem CID 15582659) has the molecular formula C24H25FO2S and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
PubChem CID15582659
Molecular FormulaC24H25FO2S
Molecular Weight396.53 g/mol
Exact Mass396.16
IUPAC Name1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
SMILESCSc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H25FO2S/c1-24(2,19-10-12-21(28-3)13-11-19)17-26-16-18-9-14-22(25)23(15-18)27-20-7-5-4-6-8-20/h4-15H,16-17H2,1-3H3
InChIKeyKUPKRFRFZXQJSF-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
CID 15582677
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
4-[[2-chloro-3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516994

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene (CID 15582659) is 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene is CSc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
The InChIKey is KUPKRFRFZXQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO2S/c1-24(2,19-10-12-21(28-3)13-11-19)17-26-16-18-9-14-22(25)23(15-18)27-20-7-5-4-6-8-20/h4-15H,16-17H2,1-3H3.
What are the key properties of 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene?
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene has a molecular weight of 396.53 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene is sourced from PubChem (CID 15582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).