[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane

C20H19F9OS — CID 21363239

IUPAC[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
SMILESCC1CCC(c2ccc(C(F)(F)Oc3ccc(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H19F9OS/c1-12-2-4-13(5-3-12)14-6-8-16(17(21)10-14)20(23,24)30-15-7-9-19(18(22)11-15)31(25,26,27,28)29/h6-13H,2-5H2,1H3
InChIKeyTYHNOZCJBCZUHX-UHFFFAOYSA-N
MW478.42 g/mol
LogP9.04
Rot. Bonds5

About [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane

[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 21363239) has the molecular formula C20H19F9OS and a molecular weight of 478.42 g/mol. Its IUPAC name is [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
PubChem CID21363239
Molecular FormulaC20H19F9OS
Molecular Weight478.42 g/mol
Exact Mass478.10
IUPAC Name[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
SMILESCC1CCC(c2ccc(C(F)(F)Oc3ccc(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H19F9OS/c1-12-2-4-13(5-3-12)14-6-8-16(17(21)10-14)20(23,24)30-15-7-9-19(18(22)11-15)31(25,26,27,28)29/h6-13H,2-5H2,1H3
InChIKeyTYHNOZCJBCZUHX-UHFFFAOYSA-N
XLogP9.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
CID 59076872
CID 59076872
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 58151025
5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
CID 21134601
1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene-3,5-diid-1-yl]benzene-3,5-diide;tetrakis(yttrium)
CID 145464168
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol
CID 162547687
1-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 157360106
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene
CID 59329524

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane (CID 21363239) is [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane is CC1CCC(c2ccc(C(F)(F)Oc3ccc(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is TYHNOZCJBCZUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F9OS/c1-12-2-4-13(5-3-12)14-6-8-16(17(21)10-14)20(23,24)30-15-7-9-19(18(22)11-15)31(25,26,27,28)29/h6-13H,2-5H2,1H3.
What are the key properties of [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane?
[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 478.42 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 21363239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).