2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen

C28H48F2O2 — CID 160962445

IUPAC2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
SMILESCC1CCC(COc2ccc(OCC3CCC(C4CCC(C)CC4)CC3)c(F)c2F)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H42F2O2.3H2/c1-19-3-7-21(8-4-19)17-31-25-15-16-26(28(30)27(25)29)32-18-22-9-13-24(14-10-22)23-11-5-20(2)6-12-23;;;/h15-16,19-24H,3-14,17-18H2,1-2H3;3*1H
InChIKeySXEHYIRDHCNTDB-UHFFFAOYSA-N
MW454.69 g/mol
LogP8.92
Rot. Bonds7

About 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen

2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen (PubChem CID 160962445) has the molecular formula C28H48F2O2 and a molecular weight of 454.69 g/mol. Its IUPAC name is 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen.

Molecular Properties

Compound Name2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
PubChem CID160962445
Molecular FormulaC28H48F2O2
Molecular Weight454.69 g/mol
Exact Mass454.36
IUPAC Name2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
SMILESCC1CCC(COc2ccc(OCC3CCC(C4CCC(C)CC4)CC3)c(F)c2F)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H42F2O2.3H2/c1-19-3-7-21(8-4-19)17-31-25-15-16-26(28(30)27(25)29)32-18-22-9-13-24(14-10-22)23-11-5-20(2)6-12-23;;;/h15-16,19-24H,3-14,17-18H2,1-2H3;3*1H
InChIKeySXEHYIRDHCNTDB-UHFFFAOYSA-N
XLogP8.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;ethane
CID 145011796
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-[(E)-prop-1-enoxy]benzene
CID 90161461
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
2-fluoro-1-methyl-3-[(4-methylcyclohexyl)methoxy]benzene
CID 143507707
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2-[(4-ethenyl-2,3-difluorophenoxy)methyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 144724169
1,2-difluoro-3-[(4-methylcyclohexyl)methoxy]benzene-6-ide;rubidium(1+)
CID 58058726
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
2-[[4-[7-[2,3-difluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenoxy]-4-methylheptoxy]-2,3-difluorophenoxy]methyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 145151818

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen?
The IUPAC name of 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen (CID 160962445) is 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen.
What is the SMILES notation for 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen?
The canonical SMILES for 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen is CC1CCC(COc2ccc(OCC3CCC(C4CCC(C)CC4)CC3)c(F)c2F)CC1.[H][H].[H][H].[H][H].
What is the InChIKey of 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen?
The InChIKey is SXEHYIRDHCNTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2O2.3H2/c1-19-3-7-21(8-4-19)17-31-25-15-16-26(28(30)27(25)29)32-18-22-9-13-24(14-10-22)23-11-5-20(2)6-12-23;;;/h15-16,19-24H,3-14,17-18H2,1-2H3;3*1H.
What are the key properties of 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen?
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen has a molecular weight of 454.69 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen is sourced from PubChem (CID 160962445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).